3-chloro-N-[5-chloro-2-[4-[2-(pyridin-3-ylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide;2-(3,5-dimethylpyrazol-1-yl)-1-[4-[4-methyl-2-[2-(methylamino)pyrimidin-5-yl]phenyl]piperazin-1-yl]ethanone;2-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-phenylphenyl)piperazin-1-yl]ethanone;2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2S)-2-methyl-4-[2-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone;3-[2-[4-[4-fluoro-2-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one

C118H133Cl2F4N31O7S — CID 167559008

IUPAC3-chloro-N-[5-chloro-2-[4-[2-(pyridin-3-ylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide;2-(3,5-dimethylpyrazol-1-yl)-1-[4-[4-methyl-2-[2-(methylamino)pyrimidin-5-yl]phenyl]piperazin-1-yl]ethanone;2-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-phenylphenyl)piperazin-1-yl]ethanone;2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2S)-2-methyl-4-[2-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone;3-[2-[4-[4-fluoro-2-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one
SMILESCNc1ncc(-c2cc(C)ccc2N2CCN(C(=O)Cn3nc(C)cc3C)CC2)cn1.Cc1cc(C)n(CC(=O)N2CCN(c3ccccc3-c3ccccc3)CC2)n1.Cc1nc(C)n(CC(=O)N2CCN(c3sc(C)nc3-c3cnc(C(F)(F)F)nc3)C[C@@H]2C)n1.O=C(Cn1c(=O)[nH]c2ccccc21)N1CCN(c2ccc(F)cc2-c2cnc(N3CCC(O)CC3)nc2)CC1.O=C(Nc1cc(Cl)cnc1N1CCC(CCNc2cccnc2)CC1)c1cccc(Cl)c1
InChIInChI=1S/C28H30FN7O3.C24H25Cl2N5O.C23H29N7O.C23H26N4O.C20H23F3N8OS/c29-20-5-6-24(22(15-20)19-16-30-27(31-17-19)35-9-7-21(37)8-10-35)33-11-13-34(14-12-33)26(38)18-36-25-4-2-1-3-23(25)32-28(36)39;25-19-4-1-3-18(13-19)24(32)30-22-14-20(26)15-29-23(22)31-11-7-17(8-12-31)6-10-28-21-5-2-9-27-16-21;1-16-5-6-21(20(11-16)19-13-25-23(24-4)26-14-19)28-7-9-29(10-8-28)22(31)15-30-18(3)12-17(2)27-30;1-18-16-19(2)27(24-18)17-23(28)26-14-12-25(13-15-26)22-11-7-6-10-21(22)20-8-4-3-5-9-20;1-11-9-29(5-6-30(11)16(32)10-31-13(3)26-12(2)28-31)18-17(27-14(4)33-18)15-7-24-19(25-8-15)20(21,22)23/h1-6,15-17,21,37H,7-14,18H2,(H,32,39);1-5,9,13-17,28H,6-8,10-12H2,(H,30,32);5-6,11-14H,7-10,15H2,1-4H3,(H,24,25,26);3-11,16H,12-15,17H2,1-2H3;7-8,11H,5-6,9-10H2,1-4H3/t;;;;11-/m....0/s1
InChIKeyDJWRXQNJCLGWLA-GAPLDGIQSA-N
MW2276.54 g/mol
LogP17.03
Rot. Bonds25

About 3-chloro-N-[5-chloro-2-[4-[2-(pyridin-3-ylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide;2-(3,5-dimethylpyrazol-1-yl)-1-[4-[4-methyl-2-[2-(methylamino)pyrimidin-5-yl]phenyl]piperazin-1-yl]ethanone;2-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-phenylphenyl)piperazin-1-yl]ethanone;2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2S)-2-methyl-4-[2-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone;3-[2-[4-[4-fluoro-2-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one

3-chloro-N-[5-chloro-2-[4-[2-(pyridin-3-ylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide;2-(3,5-dimethylpyrazol-1-yl)-1-[4-[4-methyl-2-[2-(methylamino)pyrimidin-5-yl]phenyl]piperazin-1-yl]ethanone;2-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-phenylphenyl)piperazin-1-yl]ethanone;2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2S)-2-methyl-4-[2-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone;3-[2-[4-[4-fluoro-2-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one (PubChem CID 167559008) has the molecular formula C118H133Cl2F4N31O7S and a molecular weight of 2276.54 g/mol. Its IUPAC name is 3-chloro-N-[5-chloro-2-[4-[2-(pyridin-3-ylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide;2-(3,5-dimethylpyrazol-1-yl)-1-[4-[4-methyl-2-[2-(methylamino)pyrimidin-5-yl]phenyl]piperazin-1-yl]ethanone;2-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-phenylphenyl)piperazin-1-yl]ethanone;2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2S)-2-methyl-4-[2-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone;3-[2-[4-[4-fluoro-2-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-chloro-N-[5-chloro-2-[4-[2-(pyridin-3-ylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide;2-(3,5-dimethylpyrazol-1-yl)-1-[4-[4-methyl-2-[2-(methylamino)pyrimidin-5-yl]phenyl]piperazin-1-yl]ethanone;2-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-phenylphenyl)piperazin-1-yl]ethanone;2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2S)-2-methyl-4-[2-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone;3-[2-[4-[4-fluoro-2-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one
PubChem CID167559008
Molecular FormulaC118H133Cl2F4N31O7S
Molecular Weight2276.54 g/mol
Exact Mass2274.00
IUPAC Name3-chloro-N-[5-chloro-2-[4-[2-(pyridin-3-ylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide;2-(3,5-dimethylpyrazol-1-yl)-1-[4-[4-methyl-2-[2-(methylamino)pyrimidin-5-yl]phenyl]piperazin-1-yl]ethanone;2-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-phenylphenyl)piperazin-1-yl]ethanone;2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2S)-2-methyl-4-[2-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone;3-[2-[4-[4-fluoro-2-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one
SMILESCNc1ncc(-c2cc(C)ccc2N2CCN(C(=O)Cn3nc(C)cc3C)CC2)cn1.Cc1cc(C)n(CC(=O)N2CCN(c3ccccc3-c3ccccc3)CC2)n1.Cc1nc(C)n(CC(=O)N2CCN(c3sc(C)nc3-c3cnc(C(F)(F)F)nc3)C[C@@H]2C)n1.O=C(Cn1c(=O)[nH]c2ccccc21)N1CCN(c2ccc(F)cc2-c2cnc(N3CCC(O)CC3)nc2)CC1.O=C(Nc1cc(Cl)cnc1N1CCC(CCNc2cccnc2)CC1)c1cccc(Cl)c1
InChIInChI=1S/C28H30FN7O3.C24H25Cl2N5O.C23H29N7O.C23H26N4O.C20H23F3N8OS/c29-20-5-6-24(22(15-20)19-16-30-27(31-17-19)35-9-7-21(37)8-10-35)33-11-13-34(14-12-33)26(38)18-36-25-4-2-1-3-23(25)32-28(36)39;25-19-4-1-3-18(13-19)24(32)30-22-14-20(26)15-29-23(22)31-11-7-17(8-12-31)6-10-28-21-5-2-9-27-16-21;1-16-5-6-21(20(11-16)19-13-25-23(24-4)26-14-19)28-7-9-29(10-8-28)22(31)15-30-18(3)12-17(2)27-30;1-18-16-19(2)27(24-18)17-23(28)26-14-12-25(13-15-26)22-11-7-6-10-21(22)20-8-4-3-5-9-20;1-11-9-29(5-6-30(11)16(32)10-31-13(3)26-12(2)28-31)18-17(27-14(4)33-18)15-7-24-19(25-8-15)20(21,22)23/h1-6,15-17,21,37H,7-14,18H2,(H,32,39);1-5,9,13-17,28H,6-8,10-12H2,(H,30,32);5-6,11-14H,7-10,15H2,1-4H3,(H,24,25,26);3-11,16H,12-15,17H2,1-2H3;7-8,11H,5-6,9-10H2,1-4H3/t;;;;11-/m....0/s1
InChIKeyDJWRXQNJCLGWLA-GAPLDGIQSA-N
XLogP17.03
TPSA394.22 Ų
H-Bond Donors5
H-Bond Acceptors33
Rotatable Bonds25
Heavy Atoms163
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002276.54
LogP ≤ 517.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1033

Analyze 3-chloro-N-[5-chloro-2-[4-[2-(pyridin-3-ylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide;2-(3,5-dimethylpyrazol-1-yl)-1-[4-[4-methyl-2-[2-(methylamino)pyrimidin-5-yl]phenyl]piperazin-1-yl]ethanone;2-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-phenylphenyl)piperazin-1-yl]ethanone;2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2S)-2-methyl-4-[2-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone;3-[2-[4-[4-fluoro-2-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one with MolForge

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Related Compounds

[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-chloro-2-methyl-4-pyridinyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-fluoro-3-methylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-fluoro-5-methyl-2-pyridinyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-methyl-2-propan-2-ylpyrimidin-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,3-thiazol-2-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 157742918
CID 158566393
CID 158566393
2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-methylcyclopenten-1-yl)-8-[(5-pyrrolidin-3-ylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[3-(cyclopenten-1-yl)-2-pyridinyl]methyl]-6-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylphenyl)-8-[(4-pyridin-4-ylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)-8-[[3-(1,3-thiazol-2-yl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 159117696
2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2,6-dichloro-4-pyridin-2-ylphenyl)-8-phenylpyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(1-pyrazin-2-ylimidazol-2-yl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(2-pyrimidin-5-ylphenyl)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(4-pyridazin-4-ylphenyl)-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one
CID 159894126
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,5-dichloro-4-pyridinyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3,5-difluoro-2-pyridinyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-fluoro-3-methylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-methyl-2-propan-2-ylpyrimidin-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,3-thiazol-2-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 160478617
4-chloro-N-[(2S)-4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]butan-2-yl]-N-ethyl-2-(triazol-2-yl)benzamide;N-[(2S)-4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]butan-2-yl]-N-ethyl-5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide;N-[(2S)-4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]butan-2-yl]-N-ethyl-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide;N-ethyl-5-methyl-N-[(2S)-1-[methyl-(5-methyl-2-pyridinyl)amino]propan-2-yl]-2-(triazol-2-yl)benzamide;N-ethyl-5-methyl-N-[(2S)-4-(5-methyl-2-pyridinyl)butan-2-yl]-2-(triazol-2-yl)benzamide
CID 160479803
6-amino-N-[1-[6-[(4-tert-butylphenyl)methyl]pyridazin-3-yl]ethyl]-5-chloropyrimidine-4-carboxamide;6-amino-5-chloro-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]pyrimidine-4-carboxamide;1-[6-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]propan-1-one;1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]propan-1-one;1-(6-morpholin-4-ylpyrimidin-4-yl)-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]propan-1-one;1-(6-pyrimidin-5-ylpyrimidin-4-yl)-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one;1-(6-pyrimidin-5-ylpyrimidin-4-yl)-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]propan-1-one;6-[3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butanoyl]pyrimidine-4-carboxamide
CID 160901899
6-[2-(5-chloro-2,4-difluorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(5-chloro-2,4-difluorophenyl)-3-pyridinyl]-3-isocyanoimidazo[1,2-a]pyridine;6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-3-isocyanoimidazo[1,2-a]pyridine;5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 157487129
1-[2-[(1R,3S,5R)-3-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide;(2S)-1-[2-(3-acetyl-5-imidazo[1,2-a]pyrimidin-3-ylindazol-1-yl)acetyl]-N-(6-methyl-2-pyridinyl)azetidine-2-carboxamide;(2S)-1-[2-(3-acetyl-5-imidazo[1,2-a]pyrimidin-3-ylindazol-1-yl)acetyl]-N-(6-methyl-2-pyridinyl)pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[1-acetyl-6-(2-methylpyrimidin-5-yl)indol-3-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[1-acetyl-6-(2-methylpyrimidin-5-yl)indol-3-yl]acetyl]-4-fluoro-N-(6-methyl-2-pyridinyl)pyrrolidine-2-carboxamide
CID 157654384
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-chloro-3,4-dimethylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-methylbenzimidazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-2-pyridinyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-pyridin-3-ylphenyl)methanone;cinnolin-4-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
CID 157677840
carbon dioxide;N-[(1S)-1-[8-chloro-2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-[8-chloro-2-[2-(2-hydroxyethylamino)ethyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)propyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-(4-methyl-1,3-thiazol-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 158312634
8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]isoquinolin-1-one;8-chloro-2-methyl-3-[(2R)-1-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)propan-2-yl]isoquinolin-1-one;2-methyl-8-(1-methylpyrazol-4-yl)-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]-2-phenylisoquinolin-1-one;1-oxo-2-phenyl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinoline-8-carbaldehyde
CID 158687797

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-chloro-2-[4-[2-(pyridin-3-ylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide;2-(3,5-dimethylpyrazol-1-yl)-1-[4-[4-methyl-2-[2-(methylamino)pyrimidin-5-yl]phenyl]piperazin-1-yl]ethanone;2-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-phenylphenyl)piperazin-1-yl]ethanone;2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2S)-2-methyl-4-[2-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone;3-[2-[4-[4-fluoro-2-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-chloro-N-[5-chloro-2-[4-[2-(pyridin-3-ylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide;2-(3,5-dimethylpyrazol-1-yl)-1-[4-[4-methyl-2-[2-(methylamino)pyrimidin-5-yl]phenyl]piperazin-1-yl]ethanone;2-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-phenylphenyl)piperazin-1-yl]ethanone;2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2S)-2-methyl-4-[2-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone;3-[2-[4-[4-fluoro-2-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one (CID 167559008) is 3-chloro-N-[5-chloro-2-[4-[2-(pyridin-3-ylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide;2-(3,5-dimethylpyrazol-1-yl)-1-[4-[4-methyl-2-[2-(methylamino)pyrimidin-5-yl]phenyl]piperazin-1-yl]ethanone;2-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-phenylphenyl)piperazin-1-yl]ethanone;2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2S)-2-methyl-4-[2-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone;3-[2-[4-[4-fluoro-2-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-chloro-N-[5-chloro-2-[4-[2-(pyridin-3-ylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide;2-(3,5-dimethylpyrazol-1-yl)-1-[4-[4-methyl-2-[2-(methylamino)pyrimidin-5-yl]phenyl]piperazin-1-yl]ethanone;2-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-phenylphenyl)piperazin-1-yl]ethanone;2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2S)-2-methyl-4-[2-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone;3-[2-[4-[4-fluoro-2-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-chloro-N-[5-chloro-2-[4-[2-(pyridin-3-ylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide;2-(3,5-dimethylpyrazol-1-yl)-1-[4-[4-methyl-2-[2-(methylamino)pyrimidin-5-yl]phenyl]piperazin-1-yl]ethanone;2-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-phenylphenyl)piperazin-1-yl]ethanone;2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2S)-2-methyl-4-[2-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone;3-[2-[4-[4-fluoro-2-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one is CNc1ncc(-c2cc(C)ccc2N2CCN(C(=O)Cn3nc(C)cc3C)CC2)cn1.Cc1cc(C)n(CC(=O)N2CCN(c3ccccc3-c3ccccc3)CC2)n1.Cc1nc(C)n(CC(=O)N2CCN(c3sc(C)nc3-c3cnc(C(F)(F)F)nc3)C[C@@H]2C)n1.O=C(Cn1c(=O)[nH]c2ccccc21)N1CCN(c2ccc(F)cc2-c2cnc(N3CCC(O)CC3)nc2)CC1.O=C(Nc1cc(Cl)cnc1N1CCC(CCNc2cccnc2)CC1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[5-chloro-2-[4-[2-(pyridin-3-ylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide;2-(3,5-dimethylpyrazol-1-yl)-1-[4-[4-methyl-2-[2-(methylamino)pyrimidin-5-yl]phenyl]piperazin-1-yl]ethanone;2-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-phenylphenyl)piperazin-1-yl]ethanone;2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2S)-2-methyl-4-[2-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone;3-[2-[4-[4-fluoro-2-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one?
The InChIKey is DJWRXQNJCLGWLA-GAPLDGIQSA-N. The full InChI is InChI=1S/C28H30FN7O3.C24H25Cl2N5O.C23H29N7O.C23H26N4O.C20H23F3N8OS/c29-20-5-6-24(22(15-20)19-16-30-27(31-17-19)35-9-7-21(37)8-10-35)33-11-13-34(14-12-33)26(38)18-36-25-4-2-1-3-23(25)32-28(36)39;25-19-4-1-3-18(13-19)24(32)30-22-14-20(26)15-29-23(22)31-11-7-17(8-12-31)6-10-28-21-5-2-9-27-16-21;1-16-5-6-21(20(11-16)19-13-25-23(24-4)26-14-19)28-7-9-29(10-8-28)22(31)15-30-18(3)12-17(2)27-30;1-18-16-19(2)27(24-18)17-23(28)26-14-12-25(13-15-26)22-11-7-6-10-21(22)20-8-4-3-5-9-20;1-11-9-29(5-6-30(11)16(32)10-31-13(3)26-12(2)28-31)18-17(27-14(4)33-18)15-7-24-19(25-8-15)20(21,22)23/h1-6,15-17,21,37H,7-14,18H2,(H,32,39);1-5,9,13-17,28H,6-8,10-12H2,(H,30,32);5-6,11-14H,7-10,15H2,1-4H3,(H,24,25,26);3-11,16H,12-15,17H2,1-2H3;7-8,11H,5-6,9-10H2,1-4H3/t;;;;11-/m....0/s1.
What are the key properties of 3-chloro-N-[5-chloro-2-[4-[2-(pyridin-3-ylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide;2-(3,5-dimethylpyrazol-1-yl)-1-[4-[4-methyl-2-[2-(methylamino)pyrimidin-5-yl]phenyl]piperazin-1-yl]ethanone;2-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-phenylphenyl)piperazin-1-yl]ethanone;2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2S)-2-methyl-4-[2-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone;3-[2-[4-[4-fluoro-2-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one?
3-chloro-N-[5-chloro-2-[4-[2-(pyridin-3-ylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide;2-(3,5-dimethylpyrazol-1-yl)-1-[4-[4-methyl-2-[2-(methylamino)pyrimidin-5-yl]phenyl]piperazin-1-yl]ethanone;2-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-phenylphenyl)piperazin-1-yl]ethanone;2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2S)-2-methyl-4-[2-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone;3-[2-[4-[4-fluoro-2-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one has a molecular weight of 2276.54 g/mol, XLogP of 17.03, 25 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[5-chloro-2-[4-[2-(pyridin-3-ylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide;2-(3,5-dimethylpyrazol-1-yl)-1-[4-[4-methyl-2-[2-(methylamino)pyrimidin-5-yl]phenyl]piperazin-1-yl]ethanone;2-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-phenylphenyl)piperazin-1-yl]ethanone;2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2S)-2-methyl-4-[2-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone;3-[2-[4-[4-fluoro-2-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 167559008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).