2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[2-(2-methoxyethylsulfonyl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[2-(dimethylamino)ethyl]-6-(3-propan-2-ylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylsulfonylimidazol-2-yl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen

C124H146ClF5N28O13S4 — CID 159883292

About 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[2-(2-methoxyethylsulfonyl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[2-(dimethylamino)ethyl]-6-(3-propan-2-ylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylsulfonylimidazol-2-yl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen

2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[2-(2-methoxyethylsulfonyl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[2-(dimethylamino)ethyl]-6-(3-propan-2-ylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylsulfonylimidazol-2-yl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen (PubChem CID 159883292) has the molecular formula C124H146ClF5N28O13S4 and a molecular weight of 2495.43 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-(2-methoxyethylsulfonyl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[2-(dimethylamino)ethyl]-6-(3-propan-2-ylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylsulfonylimidazol-2-yl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen.

Molecular Properties

• Compound Name: 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[2-(2-methoxyethylsulfonyl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[2-(dimethylamino)ethyl]-6-(3-propan-2-ylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylsulfonylimidazol-2-yl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen
• PubChem CID: 159883292
• Molecular Formula: C124H146ClF5N28O13S4
• Molecular Weight: 2495.43 g/mol
• Exact Mass: 2493.01
• IUPAC Name: 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[2-(2-methoxyethylsulfonyl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[2-(dimethylamino)ethyl]-6-(3-propan-2-ylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylsulfonylimidazol-2-yl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen
• SMILES: CC(C)S(=O)c1cccc(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(Cl)c4)nc3n(CCN(C)C)c2=O)c1.CC1CNCCN1c1ccc(Nc2ncc3cc(-c4nccn4S(=O)(=O)C4CC4)c(=O)n(C4CCOC4)c3n2)cc1F.COCCS(=O)(=O)c1ccccc1-c1cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n(-c2ccccc2)c1=O.C[C@@H]1CN(c2ccc(Nc3ncc4cc(-c5ccc(S(=O)(=O)CCN(C)C)cc5)c(=O)n(CC(F)(F)F)c4n3)cc2F)C[C@H](C)N1.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C35H36N6O4S.C31H35F4N7O3S.C30H36ClN7O2S.C28H31FN8O4S.4H2/c1-45-20-21-46(43,44)32-12-6-5-11-30(32)31-22-25-23-36-35(38-33(25)41(34(31)42)28-8-3-2-4-9-28)37-26-13-15-27(16-14-26)40-19-18-39-17-7-10-29(39)24-40;1-19-16-41(17-20(2)37-19)27-10-7-23(14-26(27)32)38-30-36-15-22-13-25(29(43)42(28(22)39-30)18-31(33,34)35)21-5-8-24(9-6-21)46(44,45)12-11-40(3)4;1-20(2)41(40)24-7-5-6-21(16-24)25-17-22-19-33-30(35-28(22)38(29(25)39)15-14-36(3)4)34-23-8-9-27(26(31)18-23)37-12-10-32-11-13-37;1-17-14-30-7-9-35(17)24-5-2-19(13-23(24)29)33-28-32-15-18-12-22(26-31-8-10-36(26)42(39,40)21-3-4-21)27(38)37(25(18)34-28)20-6-11-41-16-20;;;;/h2-6,8-9,11-16,22-23,29H,7,10,17-21,24H2,1H3,(H,36,37,38);5-10,13-15,19-20,37H,11-12,16-18H2,1-4H3,(H,36,38,39);5-9,16-20,32H,10-15H2,1-4H3,(H,33,34,35);2,5,8,10,12-13,15,17,20-21,30H,3-4,6-7,9,11,14,16H2,1H3,(H,32,33,34);4*1H/t;19-,20+
• InChIKey: NTUPTAQZZWOEJP-BDBFVZPESA-N
• XLogP: 17.29
• TPSA: 453.78 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 41
• Rotatable Bonds: 34
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2495.43
LogP ≤ 5	17.29
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	41

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-(2-methoxyethylsulfonyl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[2-(dimethylamino)ethyl]-6-(3-propan-2-ylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylsulfonylimidazol-2-yl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

The IUPAC name of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[2-(2-methoxyethylsulfonyl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[2-(dimethylamino)ethyl]-6-(3-propan-2-ylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylsulfonylimidazol-2-yl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen (CID 159883292) is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[2-(2-methoxyethylsulfonyl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[2-(dimethylamino)ethyl]-6-(3-propan-2-ylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylsulfonylimidazol-2-yl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen.

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-(2-methoxyethylsulfonyl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[2-(dimethylamino)ethyl]-6-(3-propan-2-ylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylsulfonylimidazol-2-yl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

The canonical SMILES for 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[2-(2-methoxyethylsulfonyl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[2-(dimethylamino)ethyl]-6-(3-propan-2-ylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylsulfonylimidazol-2-yl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen is CC(C)S(=O)c1cccc(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(Cl)c4)nc3n(CCN(C)C)c2=O)c1.CC1CNCCN1c1ccc(Nc2ncc3cc(-c4nccn4S(=O)(=O)C4CC4)c(=O)n(C4CCOC4)c3n2)cc1F.COCCS(=O)(=O)c1ccccc1-c1cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n(-c2ccccc2)c1=O.C[C@@H]1CN(c2ccc(Nc3ncc4cc(-c5ccc(S(=O)(=O)CCN(C)C)cc5)c(=O)n(CC(F)(F)F)c4n3)cc2F)C[C@H](C)N1.[H][H].[H][H].[H][H].[H][H].

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-(2-methoxyethylsulfonyl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[2-(dimethylamino)ethyl]-6-(3-propan-2-ylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylsulfonylimidazol-2-yl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

The InChIKey is NTUPTAQZZWOEJP-BDBFVZPESA-N. The full InChI is InChI=1S/C35H36N6O4S.C31H35F4N7O3S.C30H36ClN7O2S.C28H31FN8O4S.4H2/c1-45-20-21-46(43,44)32-12-6-5-11-30(32)31-22-25-23-36-35(38-33(25)41(34(31)42)28-8-3-2-4-9-28)37-26-13-15-27(16-14-26)40-19-18-39-17-7-10-29(39)24-40;1-19-16-41(17-20(2)37-19)27-10-7-23(14-26(27)32)38-30-36-15-22-13-25(29(43)42(28(22)39-30)18-31(33,34)35)21-5-8-24(9-6-21)46(44,45)12-11-40(3)4;1-20(2)41(40)24-7-5-6-21(16-24)25-17-22-19-33-30(35-28(22)38(29(25)39)15-14-36(3)4)34-23-8-9-27(26(31)18-23)37-12-10-32-11-13-37;1-17-14-30-7-9-35(17)24-5-2-19(13-23(24)29)33-28-32-15-18-12-22(26-31-8-10-36(26)42(39,40)21-3-4-21)27(38)37(25(18)34-28)20-6-11-41-16-20;;;;/h2-6,8-9,11-16,22-23,29H,7,10,17-21,24H2,1H3,(H,36,37,38);5-10,13-15,19-20,37H,11-12,16-18H2,1-4H3,(H,36,38,39);5-9,16-20,32H,10-15H2,1-4H3,(H,33,34,35);2,5,8,10,12-13,15,17,20-21,30H,3-4,6-7,9,11,14,16H2,1H3,(H,32,33,34);4*1H/t;19-,20+;;;;;;.

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-(2-methoxyethylsulfonyl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[2-(dimethylamino)ethyl]-6-(3-propan-2-ylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylsulfonylimidazol-2-yl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[2-(2-methoxyethylsulfonyl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[2-(dimethylamino)ethyl]-6-(3-propan-2-ylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylsulfonylimidazol-2-yl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen has a molecular weight of 2495.43 g/mol, XLogP of 17.29, 34 rotatable bonds, 7 hydrogen bond donors, and 41 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-(2-methoxyethylsulfonyl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[2-(dimethylamino)ethyl]-6-(3-propan-2-ylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylsulfonylimidazol-2-yl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen is sourced from PubChem (CID 159883292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).