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

C135H130ClF4N29O8 — CID 157192465

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-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-(3-oxo-2,4-dihydro-1H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylphenyl)-8-(4-oxo-2,3-dihydro-1H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2-oxo-3,4-dihydro-1H-quinolin-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]-6-(2-methylcyclopenten-1-yl)-8-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-(3-oxo-2,4-dihydro-1H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylphenyl)-8-(4-oxo-2,3-dihydro-1H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 157192465) has the molecular formula C135H130ClF4N29O8 and a molecular weight of 2398.16 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-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-(3-oxo-2,4-dihydro-1H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylphenyl)-8-(4-oxo-2,3-dihydro-1H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2-oxo-3,4-dihydro-1H-quinolin-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]-6-(2-methylcyclopenten-1-yl)-8-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-(3-oxo-2,4-dihydro-1H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylphenyl)-8-(4-oxo-2,3-dihydro-1H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 157192465
• Molecular Formula: C135H130ClF4N29O8
• Molecular Weight: 2398.16 g/mol
• Exact Mass: 2396.03
• 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-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-(3-oxo-2,4-dihydro-1H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylphenyl)-8-(4-oxo-2,3-dihydro-1H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2-oxo-3,4-dihydro-1H-quinolin-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(C3CCc4ccccc4C3=O)c2=O)CCC1.Cc1ccccc1-c1cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(C2CC(=O)c3ccccc3C2)c1=O.Cn1ccnc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(C2Cc3ccccc3CC2=O)c1=O.O=C1Nc2ccccc2CC1n1c(=O)c(Nc2cccnc2)cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc21
• InChI: InChI=1S/C36H35FN6O2.C36H38N6O2.C32H28F3N9O2.C31H29ClN8O2/c1-21-8-4-6-10-28(21)30-15-25-18-38-36(40-26-12-13-32(31(37)16-26)42-19-22(2)39-23(3)20-42)41-34(25)43(35(30)45)27-14-24-9-5-7-11-29(24)33(44)17-27;1-23-6-4-10-29(23)31-20-25-21-37-36(38-26-12-14-27(15-13-26)41-19-18-40-17-5-8-28(40)22-41)39-34(25)42(35(31)44)32-16-11-24-7-2-3-9-30(24)33(32)43;33-32(34,35)23-16-21(7-8-26(23)43-12-10-36-11-13-43)40-31-38-17-20-14-25(39-22-5-3-9-37-18-22)30(46)44(28(20)42-31)27-15-19-4-1-2-6-24(19)41-29(27)45;1-38-11-10-34-29(38)23-14-21-18-35-31(36-22-6-7-25(24(32)17-22)39-12-8-33-9-13-39)37-28(21)40(30(23)42)26-15-19-4-2-3-5-20(19)16-27(26)41/h4-13,15-16,18,22-23,27,39H,14,17,19-20H2,1-3H3,(H,38,40,41);2-3,7,9,12-15,20-21,28,32H,4-6,8,10-11,16-19,22H2,1H3,(H,37,38,39);1-9,14,16-18,27,36,39H,10-13,15H2,(H,41,45)(H,38,40,42);2-7,10-11,14,17-18,26,33H,8-9,12-13,15-16H2,1H3,(H,35,36,37)/t22-,23+,27?
• InChIKey: APVZSNRCASECPJ-PUDLXNBBSA-N
• XLogP: 21.10
• TPSA: 414.58 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 36
• Rotatable Bonds: 21
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2398.16
LogP ≤ 5	21.10
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	36

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-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-(3-oxo-2,4-dihydro-1H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylphenyl)-8-(4-oxo-2,3-dihydro-1H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2-oxo-3,4-dihydro-1H-quinolin-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]-6-(2-methylcyclopenten-1-yl)-8-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-(3-oxo-2,4-dihydro-1H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylphenyl)-8-(4-oxo-2,3-dihydro-1H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one (CID 157192465) 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-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-(3-oxo-2,4-dihydro-1H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylphenyl)-8-(4-oxo-2,3-dihydro-1H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2-oxo-3,4-dihydro-1H-quinolin-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]-6-(2-methylcyclopenten-1-yl)-8-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-(3-oxo-2,4-dihydro-1H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylphenyl)-8-(4-oxo-2,3-dihydro-1H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2-oxo-3,4-dihydro-1H-quinolin-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]-6-(2-methylcyclopenten-1-yl)-8-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-(3-oxo-2,4-dihydro-1H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylphenyl)-8-(4-oxo-2,3-dihydro-1H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2-oxo-3,4-dihydro-1H-quinolin-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(C3CCc4ccccc4C3=O)c2=O)CCC1.Cc1ccccc1-c1cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(C2CC(=O)c3ccccc3C2)c1=O.Cn1ccnc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(C2Cc3ccccc3CC2=O)c1=O.O=C1Nc2ccccc2CC1n1c(=O)c(Nc2cccnc2)cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc21.

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-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-(3-oxo-2,4-dihydro-1H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylphenyl)-8-(4-oxo-2,3-dihydro-1H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is APVZSNRCASECPJ-PUDLXNBBSA-N. The full InChI is InChI=1S/C36H35FN6O2.C36H38N6O2.C32H28F3N9O2.C31H29ClN8O2/c1-21-8-4-6-10-28(21)30-15-25-18-38-36(40-26-12-13-32(31(37)16-26)42-19-22(2)39-23(3)20-42)41-34(25)43(35(30)45)27-14-24-9-5-7-11-29(24)33(44)17-27;1-23-6-4-10-29(23)31-20-25-21-37-36(38-26-12-14-27(15-13-26)41-19-18-40-17-5-8-28(40)22-41)39-34(25)42(35(31)44)32-16-11-24-7-2-3-9-30(24)33(32)43;33-32(34,35)23-16-21(7-8-26(23)43-12-10-36-11-13-43)40-31-38-17-20-14-25(39-22-5-3-9-37-18-22)30(46)44(28(20)42-31)27-15-19-4-1-2-6-24(19)41-29(27)45;1-38-11-10-34-29(38)23-14-21-18-35-31(36-22-6-7-25(24(32)17-22)39-12-8-33-9-13-39)37-28(21)40(30(23)42)26-15-19-4-2-3-5-20(19)16-27(26)41/h4-13,15-16,18,22-23,27,39H,14,17,19-20H2,1-3H3,(H,38,40,41);2-3,7,9,12-15,20-21,28,32H,4-6,8,10-11,16-19,22H2,1H3,(H,37,38,39);1-9,14,16-18,27,36,39H,10-13,15H2,(H,41,45)(H,38,40,42);2-7,10-11,14,17-18,26,33H,8-9,12-13,15-16H2,1H3,(H,35,36,37)/t22-,23+,27?;;;.

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-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-(3-oxo-2,4-dihydro-1H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylphenyl)-8-(4-oxo-2,3-dihydro-1H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2-oxo-3,4-dihydro-1H-quinolin-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]-6-(2-methylcyclopenten-1-yl)-8-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-(3-oxo-2,4-dihydro-1H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylphenyl)-8-(4-oxo-2,3-dihydro-1H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2-oxo-3,4-dihydro-1H-quinolin-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 2398.16 g/mol, XLogP of 21.10, 21 rotatable bonds, 9 hydrogen bond donors, and 36 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-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-(3-oxo-2,4-dihydro-1H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylphenyl)-8-(4-oxo-2,3-dihydro-1H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2-oxo-3,4-dihydro-1H-quinolin-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 157192465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).