2-[3-[2-(dimethylamino)ethylamino]-5-[2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]acetyl]phenyl]-2-methylpropanenitrile;2-[3-[2-(dimethylamino)ethyl-methylamino]-5-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]phenyl]-2-methylpropanenitrile;2-[3-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-2-methylpropanenitrile;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone

C145H157F7N38O5 — CID 159432360

IUPAC2-[3-[2-(dimethylamino)ethylamino]-5-[2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]acetyl]phenyl]-2-methylpropanenitrile;2-[3-[2-(dimethylamino)ethyl-methylamino]-5-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]phenyl]-2-methylpropanenitrile;2-[3-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-2-methylpropanenitrile;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone
SMILESCc1ccc(CC(=O)c2cc(N(C)CCN(C)C)cc(C(C)(C)C#N)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.Cc1ccc(CC(=O)c2cc(N3CCN(C)CC3)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cncnc2)nn1.Cc1ccc(CC(=O)c2cc(N3CCN(C)CC3)cc(C(C)(C)C#N)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.Cc1ccc(CC(=O)c2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncnc2)nn1.Cc1ccc(CC(=O)c2cc(NCCN(C)C)cc(C(C)(C)C#N)c2)cc1-n1cc(-c2cncnc2)nn1
InChIInChI=1S/C31H36N8O.C31H38N8O.C29H32N8O.C27H25F4N7O.C27H26F3N7O/c1-21-7-8-23(13-29(21)39-19-28(34-35-39)27-18-33-37(6)22(27)2)14-30(40)24-15-25(31(3,4)20-32)17-26(16-24)38-11-9-36(5)10-12-38;1-21-9-10-23(13-29(21)39-19-28(34-35-39)27-18-33-38(8)22(27)2)14-30(40)24-15-25(31(3,4)20-32)17-26(16-24)37(7)12-11-36(5)6;1-20-6-7-21(10-27(20)37-17-26(34-35-37)23-15-31-19-32-16-23)11-28(38)22-12-24(29(2,3)18-30)14-25(13-22)33-8-9-36(4)5;1-17-3-4-18(9-23(17)38-15-22(34-35-38)20-13-32-16-33-14-20)10-25(39)19-11-21(27(29,30)31)26(28)24(12-19)37-7-5-36(2)6-8-37;1-18-3-4-19(9-25(18)37-16-24(33-34-37)21-14-31-17-32-15-21)10-26(38)20-11-22(27(28,29)30)13-23(12-20)36-7-5-35(2)6-8-36/h7-8,13,15-19H,9-12,14H2,1-6H3;9-10,13,15-19H,11-12,14H2,1-8H3;6-7,10,12-17,19,33H,8-9,11H2,1-5H3;3-4,9,11-16H,5-8,10H2,1-2H3;3-4,9,11-17H,5-8,10H2,1-2H3
InChIKeyLRDJLXYPXMTWHE-UHFFFAOYSA-N
MW2645.10 g/mol
LogP21.60
Rot. Bonds39

About 2-[3-[2-(dimethylamino)ethylamino]-5-[2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]acetyl]phenyl]-2-methylpropanenitrile;2-[3-[2-(dimethylamino)ethyl-methylamino]-5-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]phenyl]-2-methylpropanenitrile;2-[3-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-2-methylpropanenitrile;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone

2-[3-[2-(dimethylamino)ethylamino]-5-[2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]acetyl]phenyl]-2-methylpropanenitrile;2-[3-[2-(dimethylamino)ethyl-methylamino]-5-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]phenyl]-2-methylpropanenitrile;2-[3-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-2-methylpropanenitrile;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone (PubChem CID 159432360) has the molecular formula C145H157F7N38O5 and a molecular weight of 2645.10 g/mol. Its IUPAC name is 2-[3-[2-(dimethylamino)ethylamino]-5-[2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]acetyl]phenyl]-2-methylpropanenitrile;2-[3-[2-(dimethylamino)ethyl-methylamino]-5-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]phenyl]-2-methylpropanenitrile;2-[3-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-2-methylpropanenitrile;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name2-[3-[2-(dimethylamino)ethylamino]-5-[2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]acetyl]phenyl]-2-methylpropanenitrile;2-[3-[2-(dimethylamino)ethyl-methylamino]-5-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]phenyl]-2-methylpropanenitrile;2-[3-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-2-methylpropanenitrile;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone
PubChem CID159432360
Molecular FormulaC145H157F7N38O5
Molecular Weight2645.10 g/mol
Exact Mass2643.31
IUPAC Name2-[3-[2-(dimethylamino)ethylamino]-5-[2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]acetyl]phenyl]-2-methylpropanenitrile;2-[3-[2-(dimethylamino)ethyl-methylamino]-5-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]phenyl]-2-methylpropanenitrile;2-[3-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-2-methylpropanenitrile;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone
SMILESCc1ccc(CC(=O)c2cc(N(C)CCN(C)C)cc(C(C)(C)C#N)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.Cc1ccc(CC(=O)c2cc(N3CCN(C)CC3)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cncnc2)nn1.Cc1ccc(CC(=O)c2cc(N3CCN(C)CC3)cc(C(C)(C)C#N)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.Cc1ccc(CC(=O)c2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncnc2)nn1.Cc1ccc(CC(=O)c2cc(NCCN(C)C)cc(C(C)(C)C#N)c2)cc1-n1cc(-c2cncnc2)nn1
InChIInChI=1S/C31H36N8O.C31H38N8O.C29H32N8O.C27H25F4N7O.C27H26F3N7O/c1-21-7-8-23(13-29(21)39-19-28(34-35-39)27-18-33-37(6)22(27)2)14-30(40)24-15-25(31(3,4)20-32)17-26(16-24)38-11-9-36(5)10-12-38;1-21-9-10-23(13-29(21)39-19-28(34-35-39)27-18-33-38(8)22(27)2)14-30(40)24-15-25(31(3,4)20-32)17-26(16-24)37(7)12-11-36(5)6;1-20-6-7-21(10-27(20)37-17-26(34-35-37)23-15-31-19-32-16-23)11-28(38)22-12-24(29(2,3)18-30)14-25(13-22)33-8-9-36(4)5;1-17-3-4-18(9-23(17)38-15-22(34-35-38)20-13-32-16-33-14-20)10-25(39)19-11-21(27(29,30)31)26(28)24(12-19)37-7-5-36(2)6-8-37;1-18-3-4-19(9-25(18)37-16-24(33-34-37)21-14-31-17-32-15-21)10-26(38)20-11-22(27(28,29)30)13-23(12-20)36-7-5-35(2)6-8-36/h7-8,13,15-19H,9-12,14H2,1-6H3;9-10,13,15-19H,11-12,14H2,1-8H3;6-7,10,12-17,19,33H,8-9,11H2,1-5H3;3-4,9,11-16H,5-8,10H2,1-2H3;3-4,9,11-17H,5-8,10H2,1-2H3
InChIKeyLRDJLXYPXMTWHE-UHFFFAOYSA-N
XLogP21.60
TPSA464.44 Ų
H-Bond Donors1
H-Bond Acceptors43
Rotatable Bonds39
Heavy Atoms195
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002645.10
LogP ≤ 521.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1043

Analyze 2-[3-[2-(dimethylamino)ethylamino]-5-[2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]acetyl]phenyl]-2-methylpropanenitrile;2-[3-[2-(dimethylamino)ethyl-methylamino]-5-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]phenyl]-2-methylpropanenitrile;2-[3-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-2-methylpropanenitrile;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone with MolForge

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Related Compounds

4-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-3-[4-[2-(4-imidazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]butanenitrile;3-[3-(dimethylamino)propylamino]-N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide
CID 89905037
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]benzamide;2-[4-methyl-3-[(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;4-methyl-3-[(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide;4-methyl-3-[(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 157053327
N-[(1S)-1-[3-(3-acetamido-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide;5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one;7-[5-(3,5-difluorophenyl)-4-[3-(4-methylphenyl)pyrazin-2-yl]-2-oxopentyl]-1,7-dihydrocyclopenta[b]pyridin-2-one;5-(3,5-difluorophenyl)-4-[3-(4-methylphenyl)pyrazin-2-yl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(1-phenylcyclopropanecarbonyl)amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
CID 157155378
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-yl)amino]benzamide;2-[4-methyl-3-[(6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;4-methyl-3-[(6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 157170028
5-[3-(4-cyano-2-pyridinyl)imidazo[1,5-a]pyridin-8-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide;5-[3-(1-methylimidazol-4-yl)imidazo[1,5-a]pyridin-8-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide;2-methyl-5-[3-(1-methylimidazol-4-yl)imidazo[1,5-a]pyridin-8-yl]-N-(4-methylphenyl)benzamide;N-(4-methylphenyl)-5-[3-(3-methyltriazol-4-yl)imidazo[1,5-a]pyridin-8-yl]-2-(trifluoromethyl)benzamide
CID 157212945
(3-Fluoro-4-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-5-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 157287011
N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide
CID 157294126
5-[3,3-dimethyl-1-(1-methylpyrazol-4-yl)-2-oxoindol-4-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide;3-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-fluoro-6-methyl-N-(4-methylphenyl)benzamide;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-methyl-N-(4-methylphenyl)pyridine-3-carboxamide;5-[1-(5-fluoro-3-pyridinyl)-3,3-dimethyl-2-oxoindol-4-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)pyridine-3-carboxamide
CID 157356270
N-[5-[5-cyano-6-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide;N-[5-[5-cyano-6-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[5-[5-cyano-6-(1-methyl-6-oxo-3-pyridinyl)-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide;N-[3-[5-cyano-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide;N-[3-[5-cyano-6-(4-oxo-1-pyridinyl)-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[5-[5-cyano-6-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 157356552
(4,5-Dimethyl-3-pyrimidin-2-yl-2-pyridinyl)-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-6-methyl-2-pyrimidin-2-ylphenyl)-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[3-fluoro-4-methyl-2-(triazol-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 157367142
2-methyl-N-(4-methylphenyl)-5-[3-(1H-pyrazol-5-yl)imidazo[1,5-a]pyridin-8-yl]benzamide;bis(N-(4-methylphenyl)-5-(3-pyridin-2-ylimidazo[1,5-a]pyridin-8-yl)-2-(trifluoromethyl)benzamide);N-(4-methylphenyl)-5-(3-pyrimidin-4-ylimidazo[1,5-a]pyridin-8-yl)-2-(trifluoromethyl)benzamide
CID 157377466
1-[3-[2-(Dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;1-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;1-[3-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethyl)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone
CID 157450663

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(dimethylamino)ethylamino]-5-[2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]acetyl]phenyl]-2-methylpropanenitrile;2-[3-[2-(dimethylamino)ethyl-methylamino]-5-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]phenyl]-2-methylpropanenitrile;2-[3-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-2-methylpropanenitrile;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone?
The IUPAC name of 2-[3-[2-(dimethylamino)ethylamino]-5-[2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]acetyl]phenyl]-2-methylpropanenitrile;2-[3-[2-(dimethylamino)ethyl-methylamino]-5-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]phenyl]-2-methylpropanenitrile;2-[3-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-2-methylpropanenitrile;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone (CID 159432360) is 2-[3-[2-(dimethylamino)ethylamino]-5-[2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]acetyl]phenyl]-2-methylpropanenitrile;2-[3-[2-(dimethylamino)ethyl-methylamino]-5-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]phenyl]-2-methylpropanenitrile;2-[3-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-2-methylpropanenitrile;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone.
What is the SMILES notation for 2-[3-[2-(dimethylamino)ethylamino]-5-[2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]acetyl]phenyl]-2-methylpropanenitrile;2-[3-[2-(dimethylamino)ethyl-methylamino]-5-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]phenyl]-2-methylpropanenitrile;2-[3-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-2-methylpropanenitrile;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone?
The canonical SMILES for 2-[3-[2-(dimethylamino)ethylamino]-5-[2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]acetyl]phenyl]-2-methylpropanenitrile;2-[3-[2-(dimethylamino)ethyl-methylamino]-5-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]phenyl]-2-methylpropanenitrile;2-[3-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-2-methylpropanenitrile;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone is Cc1ccc(CC(=O)c2cc(N(C)CCN(C)C)cc(C(C)(C)C#N)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.Cc1ccc(CC(=O)c2cc(N3CCN(C)CC3)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cncnc2)nn1.Cc1ccc(CC(=O)c2cc(N3CCN(C)CC3)cc(C(C)(C)C#N)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.Cc1ccc(CC(=O)c2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncnc2)nn1.Cc1ccc(CC(=O)c2cc(NCCN(C)C)cc(C(C)(C)C#N)c2)cc1-n1cc(-c2cncnc2)nn1.
What is the InChIKey of 2-[3-[2-(dimethylamino)ethylamino]-5-[2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]acetyl]phenyl]-2-methylpropanenitrile;2-[3-[2-(dimethylamino)ethyl-methylamino]-5-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]phenyl]-2-methylpropanenitrile;2-[3-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-2-methylpropanenitrile;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone?
The InChIKey is LRDJLXYPXMTWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O.C31H38N8O.C29H32N8O.C27H25F4N7O.C27H26F3N7O/c1-21-7-8-23(13-29(21)39-19-28(34-35-39)27-18-33-37(6)22(27)2)14-30(40)24-15-25(31(3,4)20-32)17-26(16-24)38-11-9-36(5)10-12-38;1-21-9-10-23(13-29(21)39-19-28(34-35-39)27-18-33-38(8)22(27)2)14-30(40)24-15-25(31(3,4)20-32)17-26(16-24)37(7)12-11-36(5)6;1-20-6-7-21(10-27(20)37-17-26(34-35-37)23-15-31-19-32-16-23)11-28(38)22-12-24(29(2,3)18-30)14-25(13-22)33-8-9-36(4)5;1-17-3-4-18(9-23(17)38-15-22(34-35-38)20-13-32-16-33-14-20)10-25(39)19-11-21(27(29,30)31)26(28)24(12-19)37-7-5-36(2)6-8-37;1-18-3-4-19(9-25(18)37-16-24(33-34-37)21-14-31-17-32-15-21)10-26(38)20-11-22(27(28,29)30)13-23(12-20)36-7-5-35(2)6-8-36/h7-8,13,15-19H,9-12,14H2,1-6H3;9-10,13,15-19H,11-12,14H2,1-8H3;6-7,10,12-17,19,33H,8-9,11H2,1-5H3;3-4,9,11-16H,5-8,10H2,1-2H3;3-4,9,11-17H,5-8,10H2,1-2H3.
What are the key properties of 2-[3-[2-(dimethylamino)ethylamino]-5-[2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]acetyl]phenyl]-2-methylpropanenitrile;2-[3-[2-(dimethylamino)ethyl-methylamino]-5-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]phenyl]-2-methylpropanenitrile;2-[3-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-2-methylpropanenitrile;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone?
2-[3-[2-(dimethylamino)ethylamino]-5-[2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]acetyl]phenyl]-2-methylpropanenitrile;2-[3-[2-(dimethylamino)ethyl-methylamino]-5-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]phenyl]-2-methylpropanenitrile;2-[3-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-2-methylpropanenitrile;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone has a molecular weight of 2645.10 g/mol, XLogP of 21.60, 39 rotatable bonds, 1 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(dimethylamino)ethylamino]-5-[2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]acetyl]phenyl]-2-methylpropanenitrile;2-[3-[2-(dimethylamino)ethyl-methylamino]-5-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]phenyl]-2-methylpropanenitrile;2-[3-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-2-methylpropanenitrile;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone is sourced from PubChem (CID 159432360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).