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

C134H133ClF4N38O4S — CID 159117696

About 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

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 (PubChem CID 159117696) has the molecular formula C134H133ClF4N38O4S and a molecular weight of 2483.31 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159117696
• Molecular Formula: C134H133ClF4N38O4S
• Molecular Weight: 2483.31 g/mol
• Exact Mass: 2481.07
• IUPAC Name: 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
• SMILES: CC1=C(c2cc3cnc(Nc4ccc(N5CCN6CCCC6C5)cc4)nc3n(Cc3cnncc3C3CCNC3)c2=O)CCC1.Cc1ccccc1-c1cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(Cc2cncnc2-c2ccncc2)c1=O.Cn1ccnc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(Cc2ncccc2C2=CCCC2)c1=O.O=c1c(Nc2cccnc2)cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc2n1Cc1nccnc1-c1nccs1
• InChI: InChI=1S/C36H34FN9O.C35H41N9O.C32H32ClN9O.C31H26F3N11OS/c1-22-6-4-5-7-29(22)30-14-26-17-40-36(43-28-8-9-32(31(37)15-28)45-18-23(2)42-24(3)19-45)44-34(26)46(35(30)47)20-27-16-39-21-41-33(27)25-10-12-38-13-11-25;1-23-4-2-6-30(23)31-16-25-18-37-35(40-27-7-9-28(10-8-27)43-15-14-42-13-3-5-29(42)22-43)41-33(25)44(34(31)45)21-26-19-38-39-20-32(26)24-11-12-36-17-24;1-40-14-13-36-30(40)25-17-22-19-37-32(38-23-8-9-28(26(33)18-23)41-15-11-34-12-16-41)39-29(22)42(31(25)43)20-27-24(7-4-10-35-27)21-5-2-3-6-21;32-31(33,34)22-15-20(3-4-25(22)44-11-8-35-9-12-44)42-30-40-16-19-14-23(41-21-2-1-5-36-17-21)29(46)45(27(19)43-30)18-24-26(38-7-6-37-24)28-39-10-13-47-28/h4-17,21,23-24,42H,18-20H2,1-3H3,(H,40,43,44);7-10,16,18-20,24,29,36H,2-6,11-15,17,21-22H2,1H3,(H,37,40,41);4-5,7-10,13-14,17-19,34H,2-3,6,11-12,15-16,20H2,1H3,(H,37,38,39);1-7,10,13-17,35,41H,8-9,11-12,18H2,(H,40,42,43)/t23-,24+
• InChIKey: KFHFXESMZJMAFZ-YUDITJGDSA-N
• XLogP: 20.50
• TPSA: 462.31 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 43
• Rotatable Bonds: 29
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2483.31
LogP ≤ 5	20.50
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1=C(c2cc3cnc(Nc4ccc(N5CCN6CCCC6C5)cc4)nc3n(Cc3cnncc3C3CCNC3)c2=O)CCC1.Cc1ccccc1-c1cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(Cc2cncnc2-c2ccncc2)c1=O.Cn1ccnc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(Cc2ncccc2C2=CCCC2)c1=O.O=c1c(Nc2cccnc2)cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc2n1Cc1nccnc1-c1nccs1.

What is the InChIKey of 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?

The InChIKey is KFHFXESMZJMAFZ-YUDITJGDSA-N. The full InChI is InChI=1S/C36H34FN9O.C35H41N9O.C32H32ClN9O.C31H26F3N11OS/c1-22-6-4-5-7-29(22)30-14-26-17-40-36(43-28-8-9-32(31(37)15-28)45-18-23(2)42-24(3)19-45)44-34(26)46(35(30)47)20-27-16-39-21-41-33(27)25-10-12-38-13-11-25;1-23-4-2-6-30(23)31-16-25-18-37-35(40-27-7-9-28(10-8-27)43-15-14-42-13-3-5-29(42)22-43)41-33(25)44(34(31)45)21-26-19-38-39-20-32(26)24-11-12-36-17-24;1-40-14-13-36-30(40)25-17-22-19-37-32(38-23-8-9-28(26(33)18-23)41-15-11-34-12-16-41)39-29(22)42(31(25)43)20-27-24(7-4-10-35-27)21-5-2-3-6-21;32-31(33,34)22-15-20(3-4-25(22)44-11-8-35-9-12-44)42-30-40-16-19-14-23(41-21-2-1-5-36-17-21)29(46)45(27(19)43-30)18-24-26(38-7-6-37-24)28-39-10-13-47-28/h4-17,21,23-24,42H,18-20H2,1-3H3,(H,40,43,44);7-10,16,18-20,24,29,36H,2-6,11-15,17,21-22H2,1H3,(H,37,40,41);4-5,7-10,13-14,17-19,34H,2-3,6,11-12,15-16,20H2,1H3,(H,37,38,39);1-7,10,13-17,35,41H,8-9,11-12,18H2,(H,40,42,43)/t23-,24+;;;.

What are the key properties of 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?

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 has a molecular weight of 2483.31 g/mol, XLogP of 20.50, 29 rotatable bonds, 9 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159117696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).