2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-(3,4-dihydro-2H-thiochromen-3-yl)-6-(2-methylcyclopenten-1-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-(4-oxo-2,3-dihydrochromen-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(1-methyl-4-oxo-2,3-dihydroquinolin-3-yl)-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-(2-methyl-1-oxo-3,4-dihydroisoquinolin-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one

C134H131ClF4N30O8S — CID 159496475

About 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-(3,4-dihydro-2H-thiochromen-3-yl)-6-(2-methylcyclopenten-1-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-(4-oxo-2,3-dihydrochromen-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(1-methyl-4-oxo-2,3-dihydroquinolin-3-yl)-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-(2-methyl-1-oxo-3,4-dihydroisoquinolin-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)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]-8-(3,4-dihydro-2H-thiochromen-3-yl)-6-(2-methylcyclopenten-1-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-(4-oxo-2,3-dihydrochromen-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(1-methyl-4-oxo-2,3-dihydroquinolin-3-yl)-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-(2-methyl-1-oxo-3,4-dihydroisoquinolin-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 159496475) has the molecular formula C134H131ClF4N30O8S and a molecular weight of 2433.24 g/mol. Its IUPAC name is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-(3,4-dihydro-2H-thiochromen-3-yl)-6-(2-methylcyclopenten-1-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-(4-oxo-2,3-dihydrochromen-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(1-methyl-4-oxo-2,3-dihydroquinolin-3-yl)-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-(2-methyl-1-oxo-3,4-dihydroisoquinolin-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)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]-8-(3,4-dihydro-2H-thiochromen-3-yl)-6-(2-methylcyclopenten-1-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-(4-oxo-2,3-dihydrochromen-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(1-methyl-4-oxo-2,3-dihydroquinolin-3-yl)-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-(2-methyl-1-oxo-3,4-dihydroisoquinolin-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 159496475
• Molecular Formula: C134H131ClF4N30O8S
• Molecular Weight: 2433.24 g/mol
• Exact Mass: 2431.01
• IUPAC Name: 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-(3,4-dihydro-2H-thiochromen-3-yl)-6-(2-methylcyclopenten-1-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-(4-oxo-2,3-dihydrochromen-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(1-methyl-4-oxo-2,3-dihydroquinolin-3-yl)-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-(2-methyl-1-oxo-3,4-dihydroisoquinolin-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one
• SMILES: CC1=C(c2cc3cnc(Nc4ccc(N5CCN6CCCC6C5)cc4)nc3n(C3CSc4ccccc4C3)c2=O)CCC1.CN1C(=O)c2ccccc2CC1n1c(=O)c(Nc2cccnc2)cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc21.Cc1ccccc1-c1cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(C2CN(C)c3ccccc3C2=O)c1=O.Cn1ccnc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(C2COc3ccccc3C2=O)c1=O
• InChI: InChI=1S/C36H36FN7O2.C35H38N6OS.C33H30F3N9O2.C30H27ClN8O3/c1-21-9-5-6-10-26(21)28-15-24-17-38-36(40-25-13-14-31(29(37)16-25)43-18-22(2)39-23(3)19-43)41-34(24)44(35(28)46)32-20-42(4)30-12-8-7-11-27(30)33(32)45;1-23-6-4-9-30(23)31-19-25-20-36-35(37-26-11-13-27(14-12-26)40-17-16-39-15-5-8-28(39)21-40)38-33(25)41(34(31)42)29-18-24-7-2-3-10-32(24)43-22-29;1-43-28(16-20-5-2-3-7-24(20)30(43)46)45-29-21(15-26(31(45)47)40-23-6-4-10-38-19-23)18-39-32(42-29)41-22-8-9-27(25(17-22)33(34,35)36)44-13-11-37-12-14-44;1-37-11-10-33-28(37)21-14-18-16-34-30(35-19-6-7-23(22(31)15-19)38-12-8-32-9-13-38)36-27(18)39(29(21)41)24-17-42-25-5-3-2-4-20(25)26(24)40/h5-17,22-23,32,39H,18-20H2,1-4H3,(H,38,40,41);2-3,7,10-14,19-20,28-29H,4-6,8-9,15-18,21-22H2,1H3,(H,36,37,38);2-10,15,17-19,28,37,40H,11-14,16H2,1H3,(H,39,41,42);2-7,10-11,14-16,24,32H,8-9,12-13,17H2,1H3,(H,34,35,36)/t22-,23+,32?
• InChIKey: LYVRGODVYLVCBG-IOTPRDAUSA-N
• XLogP: 21.12
• TPSA: 401.19 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 38
• Rotatable Bonds: 21
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2433.24
LogP ≤ 5	21.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	38

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]-8-(3,4-dihydro-2H-thiochromen-3-yl)-6-(2-methylcyclopenten-1-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-(4-oxo-2,3-dihydrochromen-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(1-methyl-4-oxo-2,3-dihydroquinolin-3-yl)-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-(2-methyl-1-oxo-3,4-dihydroisoquinolin-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)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]-8-(3,4-dihydro-2H-thiochromen-3-yl)-6-(2-methylcyclopenten-1-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-(4-oxo-2,3-dihydrochromen-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(1-methyl-4-oxo-2,3-dihydroquinolin-3-yl)-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-(2-methyl-1-oxo-3,4-dihydroisoquinolin-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one (CID 159496475) is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-(3,4-dihydro-2H-thiochromen-3-yl)-6-(2-methylcyclopenten-1-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-(4-oxo-2,3-dihydrochromen-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(1-methyl-4-oxo-2,3-dihydroquinolin-3-yl)-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-(2-methyl-1-oxo-3,4-dihydroisoquinolin-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)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]-8-(3,4-dihydro-2H-thiochromen-3-yl)-6-(2-methylcyclopenten-1-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-(4-oxo-2,3-dihydrochromen-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(1-methyl-4-oxo-2,3-dihydroquinolin-3-yl)-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-(2-methyl-1-oxo-3,4-dihydroisoquinolin-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)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]-8-(3,4-dihydro-2H-thiochromen-3-yl)-6-(2-methylcyclopenten-1-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-(4-oxo-2,3-dihydrochromen-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(1-methyl-4-oxo-2,3-dihydroquinolin-3-yl)-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-(2-methyl-1-oxo-3,4-dihydroisoquinolin-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one is CC1=C(c2cc3cnc(Nc4ccc(N5CCN6CCCC6C5)cc4)nc3n(C3CSc4ccccc4C3)c2=O)CCC1.CN1C(=O)c2ccccc2CC1n1c(=O)c(Nc2cccnc2)cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc21.Cc1ccccc1-c1cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(C2CN(C)c3ccccc3C2=O)c1=O.Cn1ccnc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(C2COc3ccccc3C2=O)c1=O.

What is the InChIKey of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-(3,4-dihydro-2H-thiochromen-3-yl)-6-(2-methylcyclopenten-1-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-(4-oxo-2,3-dihydrochromen-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(1-methyl-4-oxo-2,3-dihydroquinolin-3-yl)-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-(2-methyl-1-oxo-3,4-dihydroisoquinolin-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is LYVRGODVYLVCBG-IOTPRDAUSA-N. The full InChI is InChI=1S/C36H36FN7O2.C35H38N6OS.C33H30F3N9O2.C30H27ClN8O3/c1-21-9-5-6-10-26(21)28-15-24-17-38-36(40-25-13-14-31(29(37)16-25)43-18-22(2)39-23(3)19-43)41-34(24)44(35(28)46)32-20-42(4)30-12-8-7-11-27(30)33(32)45;1-23-6-4-9-30(23)31-19-25-20-36-35(37-26-11-13-27(14-12-26)40-17-16-39-15-5-8-28(39)21-40)38-33(25)41(34(31)42)29-18-24-7-2-3-10-32(24)43-22-29;1-43-28(16-20-5-2-3-7-24(20)30(43)46)45-29-21(15-26(31(45)47)40-23-6-4-10-38-19-23)18-39-32(42-29)41-22-8-9-27(25(17-22)33(34,35)36)44-13-11-37-12-14-44;1-37-11-10-33-28(37)21-14-18-16-34-30(35-19-6-7-23(22(31)15-19)38-12-8-32-9-13-38)36-27(18)39(29(21)41)24-17-42-25-5-3-2-4-20(25)26(24)40/h5-17,22-23,32,39H,18-20H2,1-4H3,(H,38,40,41);2-3,7,10-14,19-20,28-29H,4-6,8-9,15-18,21-22H2,1H3,(H,36,37,38);2-10,15,17-19,28,37,40H,11-14,16H2,1H3,(H,39,41,42);2-7,10-11,14-16,24,32H,8-9,12-13,17H2,1H3,(H,34,35,36)/t22-,23+,32?;;;.

What are the key properties of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-(3,4-dihydro-2H-thiochromen-3-yl)-6-(2-methylcyclopenten-1-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-(4-oxo-2,3-dihydrochromen-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(1-methyl-4-oxo-2,3-dihydroquinolin-3-yl)-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-(2-methyl-1-oxo-3,4-dihydroisoquinolin-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)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]-8-(3,4-dihydro-2H-thiochromen-3-yl)-6-(2-methylcyclopenten-1-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-(4-oxo-2,3-dihydrochromen-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(1-methyl-4-oxo-2,3-dihydroquinolin-3-yl)-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-(2-methyl-1-oxo-3,4-dihydroisoquinolin-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2433.24 g/mol, XLogP of 21.12, 21 rotatable bonds, 8 hydrogen bond donors, and 38 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]-8-(3,4-dihydro-2H-thiochromen-3-yl)-6-(2-methylcyclopenten-1-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-(4-oxo-2,3-dihydrochromen-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(1-methyl-4-oxo-2,3-dihydroquinolin-3-yl)-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-(2-methyl-1-oxo-3,4-dihydroisoquinolin-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159496475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).