Molecule Details

BAR-COM-4e090d3a-11 View Submission
O=C(Cc1cncnc1)Nc1cccc(CCCc2ccccc2)c1
3-aminopyridine-like Made Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Cc1cncnc1)Nc1cccc(CCCc2ccccc2)c1
MW: 331.419
Fraction sp3: 0.19
HBA: 3
HBD: 1
Rotatable Bonds: 7
TPSA: 54.88
cLogP: 3.8331
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine REAL: Z2172190193
Enamine Extended REAL: s_22____2786802____13540170
MolPort: MolPort-047-322-800
Order Status
Ordered: 2020-03-31
Synthesis Location: enamine
Shipped: 2020-04-17

O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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CC(=O)NCc1cccc(NC(=O)Cc2cncnc2)c1

RAL-MED-2de63afb-12
0.549

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O=C(Cc1cncnc1)Nc1cccc(CC2CC(=O)N2)c1

RAL-MED-2de63afb-7
0.520

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O=C(Cc1cncnc1)Nc1cccc(N2CCC2)c1

SAD-SAT-24589cd1-2
0.507

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O=C(Cc1cncnc1)Nc1cccc(CC2CCC(=O)N2)c1

RAL-MED-2de63afb-8
0.500

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O=C(Cc1cncnc1)Nc1cccc(CC2CNC(=O)N2)c1

RAL-MED-2de63afb-13
0.500

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O=C(Cc1cncnc1)Nc1cccc(OC2CC(=O)N2)c1

BAR-COM-4e090d3a-39
0.487

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O=C(Cc1cncnc1)Nc1cccnc1

SAD-SAT-24589cd1-4
0.456

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O=C1CC(c2cccc(NC(=O)Cc3cncnc3)c2)CN1

RAL-MED-2de63afb-3
0.450

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O=C(Cc1cncnc1)Nc1cccc([C@H]2NCCNC2=O)c1

ADA-UCB-b1b30a00-3
0.434

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O=C(Nc1cccnc1)Nc1cccc(CCCc2ccc[nH]2)c1

BAR-COM-21d20d65-3
0.384

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O=C(Cc1ccccc1)Nc1cccc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-6
0.378

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O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-9d18ae8c-52
0.376

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O=C(CNC(=O)c1cncnc1)Nc1ccccc1

MAR-TRE-4f781e27-49
0.373

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O=C(Cc1cccnc1)Nc1cccc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-1
0.365

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O=C(Cc1ccccc1)Nc1cccnc1

SAN-PRS-52b81272-2
0.361

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O=C(Cc1cccc(Cl)c1)Nc1cncnc1

JAN-GHE-5a013bed-9
0.360

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N#Cc1cccc(NC(=O)Cc2cccnc2)c1

DAR-DIA-23aa0b97-4
0.350

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CCC(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-66ac689e-37
0.349

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CN(C)CC(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-799db12b-24
0.349

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O=C(NCc1cccc(NC(=O)c2ccccc2)c1)c1cncnc1

MAR-TRE-9d18ae8c-18
0.349

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O=C(Cc1cn[nH]c1)Nc1cccc(Cl)c1

MIC-UNK-66895286-2
0.346

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CCCC(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-9d18ae8c-53
0.345

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O=C(Cc1cncnc1)Nc1cc(F)cc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-14
0.345

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O=C(Cc1cccnc1Cl)Nc1cccc(OCCc2ccccc2)c1

BAR-COM-4e090d3a-15
0.344

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CC(C)C(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-799db12b-16
0.341

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Cc1cc(NC(=O)Cc2cncnc2)cc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-2
0.341

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N#Cc1cc(NC(=O)Cc2cncnc2)cc(OC2CC(=O)N2)c1

TRY-UNI-bbd40bb4-1
0.337

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O=C(CC(=O)Nc1ccncc1)Nc1ccccc1

GIA-UNK-3f36037a-7
0.333

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COCC(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-799db12b-33
0.333

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CC(C)CC(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-9d18ae8c-54
0.333

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N#Cc1cccc(NC(=O)Cc2cncc(N)c2)c1

DAR-DIA-23aa0b97-3
0.333

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CCC(C)C(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-9d18ae8c-30
0.330

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O=C(Nc1cccnc1)Nc1cccc(CCC2(CO)CC2)c1

BAR-COM-21d20d65-4
0.330

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CN(C)C(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-799db12b-27
0.326

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CC(NC(=O)Cc1cncnc1)NC1COCC1O

MAK-UNK-748f8b7a-10
0.325

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NC(=O)Cc1cncnc1

JOH-IMS-4b4cc7e6-3
0.323

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C=CC(=O)CN(C(=O)Nc1cccc(Cl)c1)c1cncnc1

SEA-TRI-2dd971ce-1
0.322

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O=C(Nc1cccc(CN2C(=O)CNC2=O)c1)c1cncnc1

MAR-TRE-66ac689e-31
0.322

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O=C(Cc1cncnc1)NC(=O)C1CC1

MAK-UNK-748f8b7a-14
0.319

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O=C(Cc1cccnc1)Nc1cccc(OC2CC(=NO)C2)c1

ANT-OPE-6e66bf84-1
0.319

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COc1cccc(NC(=O)Cc2cccc(CCNC(C)=O)c2)c1

CHA-MCP-85291e1d-3
0.315

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O=C(Nc1cccc(Cc2nn[nH]n2)c1)c1cncnc1

MAR-TRE-92684b97-55
0.314

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O=C(CNC(=O)c1cncnc1)Nc1cccc(Br)c1

MAR-TRE-4f781e27-43
0.313

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O=C(CCN1CCOCC1)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-a9136c7b-11
0.312

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CON=C1CC(Oc2cccc(NC(=O)Cc3cccnc3)c2)C1

ANT-OPE-6e66bf84-2
0.312

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O=C(Nc1cccnc1)N(CCc1ccccc1)c1cccc(Cl)c1

ERI-UCB-ce40166b-23
0.312

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O=C(Cn1cccn1)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-799db12b-76
0.312

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Cc1ncc(CCc2cccc(NC(=O)Nc3cccnc3)c2)[nH]1

BAR-COM-21d20d65-5
0.311

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O=C(O)CCCc1cncc(NC(=O)Nc2cccc(O)c2)c1

JAN-LUN-8953ce76-7
0.310

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CC(=O)NCCc1cccc(CC(=O)Nc2cccnc2)c1

CHA-MCP-85291e1d-1
0.310

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O=C(O)CCCc1cncc(NC(=O)Nc2cccc(O)c2)c1

JAN-LUN-3e0f9c09-4
0.310

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O=C(O)CCCc1cncc(NC(=O)Nc2cccc(O)c2)c1

JAN-LUN-8953ce76-1
0.310

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NCCc1ccncc1CC(=O)Nc1ccccc1

DAR-DIA-03336633-15
0.309

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O=C(Nc1cccc(CNC(=O)c2cncnc2)c1)NC1CC1

MAR-TRE-799db12b-51
0.308

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O=C(O)CCCc1cncc(NC(=O)Nc2cccc(Cl)c2)c1

JAN-LUN-8953ce76-6
0.307

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O=C(O)CCCc1cncc(NC(=O)Nc2cccc(Cl)c2)c1

JAN-LUN-3e0f9c09-1
0.307

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NC(=O)CCCc1cncc(NC(=O)Nc2cccc(O)c2)c1

JAN-LUN-8953ce76-4
0.307

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NC(=O)CCCc1cncc(NC(=O)Nc2cccc(O)c2)c1

JAN-LUN-3e0f9c09-2
0.307

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O=C(Cc1cncnc1)NC1CCNCC1

MAK-UNK-748f8b7a-15
0.307

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CC(O)C(NC(=O)Cc1cncnc1)N(C)C

MAK-UNK-748f8b7a-12
0.307

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CC(NC(=O)c1cncnc1)c1cccc(NC(=O)Cc2ccccc2F)c1

MAR-TRE-9d18ae8c-62
0.306

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Cc1[nH]ncc1CC(=O)Nc1cccc(Cl)c1

MIC-UNK-66895286-3
0.305

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O=C(NCc1cccc(NC(=O)c2ccccn2)c1)c1cncnc1

MAR-TRE-92684b97-6
0.304

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C[C@]1(CCc2cccc(NC(=O)Nc3cccnc3)c2)NC[C@@H]1O

BAR-COM-21d20d65-2
0.304

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O=C(NCc1cccc(NC(=O)c2ccco2)c1)c1cncnc1

MAR-TRE-799db12b-3
0.303

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O=C(NCc1cccc(NC(=O)c2ccncc2)c1)c1cncnc1

MAR-TRE-799db12b-2
0.303

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COCCS(=O)(=O)Cc1cccc(NC(=O)c2cncnc2)c1

MAR-TRE-8190bb11-4
0.303

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CNC(=O)CNC(=O)c1cccc(NC(=O)c2cncnc2)c1

MAR-TRE-799db12b-39
0.302

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Cc1ccncc1CC(=O)Nc1cccc(Cl)c1

EDJ-MED-49816e9b-1
0.301

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O=C(CCCl)Nc1cccc(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-66ac689e-65
0.300

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COCC[S+]([O-])Cc1cccc(NC(=O)c2cncnc2)c1

MAR-TRE-4f781e27-47
0.300

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O=C(NCc1cccc(NC(=O)c2cccnc2)c1)c1cncnc1

MAR-TRE-4f781e27-2
0.300

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CN(CCc1cccc(NC(=O)Nc2cccnc2)c1)C(N)=O

BAR-COM-21d20d65-8
0.300

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NC(=O)[C@@H](F)CCc1cccc(NC(=O)Nc2cccnc2)c1

BAR-COM-21d20d65-9
0.300

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O=C(Cc1cccc(Cl)c1)Nc1cccnc1

EDG-MED-0da5ad92-2
0.300

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O=C(Nc1cccnc1)Nc1cccc(CCC(O)CCO)c1

WIL-UNI-5578df48-24
0.300

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O=C(CCl)CN(C(=O)Nc1cccc(Cl)c1)c1cncnc1

SEA-TRI-6388eba6-1
0.299

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C#Cc1cccc(NC(=O)CNC(=O)c2cncnc2)c1

MAR-TRE-92684b97-89
0.299

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O=C(Nc1cccc(CN2CCCS2(=O)=O)c1)c1cncnc1

MAR-TRE-799db12b-40
0.297

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O=C(NCc1cccc(NC(=O)c2ccc(F)cc2)c1)c1cncnc1

MAR-TRE-9d18ae8c-7
0.297

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N#Cc1ccc(NCc2cncc(NC(=O)Nc3ccccc3)c2)nc1

MAK-UNK-30aad1f1-3
0.297

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O=C(Nc1cccnc1)Nc1cccc(Cc2ccccc2O)c1

WIL-UNI-5578df48-26
0.295

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C=CS(=O)(=O)CN(C(=O)Nc1cccc(Cl)c1)c1cncnc1

SEA-TRI-5a552082-1
0.295

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O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1

AAR-UNI-c25c2f1e-65
0.294

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O=C(NCc1cccc(NC(=O)c2ccccc2)c1)Nc1ccccc1

AAR-UNI-c25c2f1e-82
0.294

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Cc1cc(O)ncc1CC(=O)Nc1cccc(Cl)c1

MIC-UNK-66895286-4
0.294

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O=C(NCc1ccccc1)NCc1cccc(NC(=O)c2ccccc2)c1

AAR-UNI-c25c2f1e-2
0.294

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Cc1cccc(NC(=O)Nc2cccc(CNC(=O)c3cncnc3)c2)c1

MAR-TRE-9d18ae8c-43
0.293

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CCC[C@](C)(O)CCc1cccc(NC(=O)Nc2cccnc2)c1

BAR-COM-21d20d65-6
0.293

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Cc1ccc(C(=O)Nc2cccc(CNC(=O)c3cncnc3)c2)cc1

MAR-TRE-9d18ae8c-11
0.293

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O=C(CC(O)O)NCCCc1ccccc1

NEL-UNI-1464a899-4
0.293

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O=C(Cc1cncc2ccccc12)Nc1cccc(Cl)c1

PET-UNK-8922bd3c-1
0.292

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Cc1ccncc1NC(=O)Cc1ccccc1

TRY-UNI-714a760b-5
0.291

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CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1

AAR-UNI-c25c2f1e-31
0.291

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O=C(NCc1ccccc1)NCc1cccc(NC(=O)c2ccco2)c1

AAR-UNI-c25c2f1e-35
0.291

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O=C(NCc1cccc(NC(=O)C2CCCC2)c1)c1cncnc1

MAR-TRE-9d18ae8c-34
0.290

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O=C(NCc1cccc(NC(=O)N2CCCC2)c1)c1cncnc1

MAR-TRE-799db12b-14
0.290

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O=C(NCc1ccncc1)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-799db12b-97
0.290

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NC(NC(=O)Cc1cncnc1)C1CC1

MAK-UNK-748f8b7a-16
0.289

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O=C(Nc1ccccc1)N(Cc1ccccc1)c1cccnc1

WIL-UNI-5578df48-8
0.289

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Discussion:

Contributor: Bart Lenselink, compchemist - Thu, 26 Mar 2020 20:42:39 +0000