2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl)-6-(2-methylcyclopenten-1-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(1,1-dioxo-3,4-dihydro-2H-thiochromen-3-yl)-6-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-methylpyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one

C129H132ClF2N27O12S3 — CID 159556006

About 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl)-6-(2-methylcyclopenten-1-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(1,1-dioxo-3,4-dihydro-2H-thiochromen-3-yl)-6-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-methylpyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-6-(2-methylphenyl)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-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl)-6-(2-methylcyclopenten-1-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(1,1-dioxo-3,4-dihydro-2H-thiochromen-3-yl)-6-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-methylpyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 159556006) has the molecular formula C129H132ClF2N27O12S3 and a molecular weight of 2422.30 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-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl)-6-(2-methylcyclopenten-1-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(1,1-dioxo-3,4-dihydro-2H-thiochromen-3-yl)-6-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-methylpyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-6-(2-methylphenyl)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-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl)-6-(2-methylcyclopenten-1-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(1,1-dioxo-3,4-dihydro-2H-thiochromen-3-yl)-6-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-methylpyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 159556006
• Molecular Formula: C129H132ClF2N27O12S3
• Molecular Weight: 2422.30 g/mol
• Exact Mass: 2419.94
• IUPAC Name: 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl)-6-(2-methylcyclopenten-1-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(1,1-dioxo-3,4-dihydro-2H-thiochromen-3-yl)-6-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-methylpyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one
• SMILES: CC1=C(c2cc3cnc(Nc4ccc(N5CCN6CCCC6C5)cc4)nc3n(C3Cc4ccccc4CS3(=O)=O)c2=O)CCC1.Cc1cc2cnc(Nc3ccc(N4CCNCC4C)c(F)c3)nc2n(C2C(=O)c3ccccc3OC2(C)C)c1=O.Cc1ccccc1-c1cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(C2Cc3ccccc3NS2(=O)=O)c1=O.Cn1ccnc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(C2Cc3ccccc3S(=O)(=O)C2)c1=O
• InChI: InChI=1S/C35H38N6O3S.C34H34FN7O3S.C30H29ClN8O3S.C30H31FN6O3/c1-23-6-4-10-30(23)31-18-26-20-36-35(37-27-11-13-28(14-12-27)40-17-16-39-15-5-9-29(39)21-40)38-33(26)41(34(31)42)32-19-24-7-2-3-8-25(24)22-45(32,43)44;1-20-8-4-6-10-26(20)27-14-24-17-36-34(38-25-12-13-30(28(35)16-25)41-18-21(2)37-22(3)19-41)39-32(24)42(33(27)43)31-15-23-9-5-7-11-29(23)40-46(31,44)45;1-37-11-10-33-28(37)23-15-20-17-34-30(35-21-6-7-25(24(31)16-21)38-12-8-32-9-13-38)36-27(20)39(29(23)40)22-14-19-4-2-3-5-26(19)43(41,42)18-22;1-17-13-19-16-33-29(34-20-9-10-23(22(31)14-20)36-12-11-32-15-18(36)2)35-27(19)37(28(17)39)26-25(38)21-7-5-6-8-24(21)40-30(26,3)4/h2-3,7-8,11-14,18,20,29,32H,4-6,9-10,15-17,19,21-22H2,1H3,(H,36,37,38);4-14,16-17,21-22,31,37,40H,15,18-19H2,1-3H3,(H,36,38,39);2-7,10-11,15-17,22,32H,8-9,12-14,18H2,1H3,(H,34,35,36);5-10,13-14,16,18,26,32H,11-12,15H2,1-4H3,(H,33,34,35)/t;21-,22+,31?
• InChIKey: MFZNUHQQZSMOEK-GSWZUOIZSA-N
• XLogP: 18.72
• TPSA: 450.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 38
• Rotatable Bonds: 19
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2422.30
LogP ≤ 5	18.72
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-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl)-6-(2-methylcyclopenten-1-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(1,1-dioxo-3,4-dihydro-2H-thiochromen-3-yl)-6-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-methylpyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-6-(2-methylphenyl)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-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl)-6-(2-methylcyclopenten-1-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(1,1-dioxo-3,4-dihydro-2H-thiochromen-3-yl)-6-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-methylpyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one (CID 159556006) is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl)-6-(2-methylcyclopenten-1-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(1,1-dioxo-3,4-dihydro-2H-thiochromen-3-yl)-6-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-methylpyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-6-(2-methylphenyl)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-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl)-6-(2-methylcyclopenten-1-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(1,1-dioxo-3,4-dihydro-2H-thiochromen-3-yl)-6-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-methylpyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-6-(2-methylphenyl)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-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl)-6-(2-methylcyclopenten-1-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(1,1-dioxo-3,4-dihydro-2H-thiochromen-3-yl)-6-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-methylpyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one is CC1=C(c2cc3cnc(Nc4ccc(N5CCN6CCCC6C5)cc4)nc3n(C3Cc4ccccc4CS3(=O)=O)c2=O)CCC1.Cc1cc2cnc(Nc3ccc(N4CCNCC4C)c(F)c3)nc2n(C2C(=O)c3ccccc3OC2(C)C)c1=O.Cc1ccccc1-c1cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(C2Cc3ccccc3NS2(=O)=O)c1=O.Cn1ccnc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(C2Cc3ccccc3S(=O)(=O)C2)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-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl)-6-(2-methylcyclopenten-1-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(1,1-dioxo-3,4-dihydro-2H-thiochromen-3-yl)-6-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-methylpyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is MFZNUHQQZSMOEK-GSWZUOIZSA-N. The full InChI is InChI=1S/C35H38N6O3S.C34H34FN7O3S.C30H29ClN8O3S.C30H31FN6O3/c1-23-6-4-10-30(23)31-18-26-20-36-35(37-27-11-13-28(14-12-27)40-17-16-39-15-5-9-29(39)21-40)38-33(26)41(34(31)42)32-19-24-7-2-3-8-25(24)22-45(32,43)44;1-20-8-4-6-10-26(20)27-14-24-17-36-34(38-25-12-13-30(28(35)16-25)41-18-21(2)37-22(3)19-41)39-32(24)42(33(27)43)31-15-23-9-5-7-11-29(23)40-46(31,44)45;1-37-11-10-33-28(37)23-15-20-17-34-30(35-21-6-7-25(24(31)16-21)38-12-8-32-9-13-38)36-27(20)39(29(23)40)22-14-19-4-2-3-5-26(19)43(41,42)18-22;1-17-13-19-16-33-29(34-20-9-10-23(22(31)14-20)36-12-11-32-15-18(36)2)35-27(19)37(28(17)39)26-25(38)21-7-5-6-8-24(21)40-30(26,3)4/h2-3,7-8,11-14,18,20,29,32H,4-6,9-10,15-17,19,21-22H2,1H3,(H,36,37,38);4-14,16-17,21-22,31,37,40H,15,18-19H2,1-3H3,(H,36,38,39);2-7,10-11,15-17,22,32H,8-9,12-14,18H2,1H3,(H,34,35,36);5-10,13-14,16,18,26,32H,11-12,15H2,1-4H3,(H,33,34,35)/t;21-,22+,31?;;.

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-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl)-6-(2-methylcyclopenten-1-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(1,1-dioxo-3,4-dihydro-2H-thiochromen-3-yl)-6-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-methylpyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-6-(2-methylphenyl)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-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl)-6-(2-methylcyclopenten-1-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(1,1-dioxo-3,4-dihydro-2H-thiochromen-3-yl)-6-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-methylpyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2422.30 g/mol, XLogP of 18.72, 19 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-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl)-6-(2-methylcyclopenten-1-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(1,1-dioxo-3,4-dihydro-2H-thiochromen-3-yl)-6-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-methylpyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159556006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).