2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2,6-dichloro-4-pyridin-2-ylphenyl)-8-phenylpyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[2-(dimethylamino)ethyl]-6-[4-phenyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-chloro-5-pyridin-4-yl-2-pyridinyl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-(4-methyl-2-pyrrolidin-3-ylphenyl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

C136H132Cl4F4N28O5S — CID 158507957

About 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2,6-dichloro-4-pyridin-2-ylphenyl)-8-phenylpyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[2-(dimethylamino)ethyl]-6-[4-phenyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-chloro-5-pyridin-4-yl-2-pyridinyl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-(4-methyl-2-pyrrolidin-3-ylphenyl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]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-(2,6-dichloro-4-pyridin-2-ylphenyl)-8-phenylpyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[2-(dimethylamino)ethyl]-6-[4-phenyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-chloro-5-pyridin-4-yl-2-pyridinyl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-(4-methyl-2-pyrrolidin-3-ylphenyl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158507957) has the molecular formula C136H132Cl4F4N28O5S and a molecular weight of 2488.61 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-(2,6-dichloro-4-pyridin-2-ylphenyl)-8-phenylpyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[2-(dimethylamino)ethyl]-6-[4-phenyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-chloro-5-pyridin-4-yl-2-pyridinyl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-(4-methyl-2-pyrrolidin-3-ylphenyl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]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-(2,6-dichloro-4-pyridin-2-ylphenyl)-8-phenylpyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[2-(dimethylamino)ethyl]-6-[4-phenyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-chloro-5-pyridin-4-yl-2-pyridinyl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-(4-methyl-2-pyrrolidin-3-ylphenyl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 158507957
• Molecular Formula: C136H132Cl4F4N28O5S
• Molecular Weight: 2488.61 g/mol
• Exact Mass: 2484.93
• IUPAC Name: 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2,6-dichloro-4-pyridin-2-ylphenyl)-8-phenylpyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[2-(dimethylamino)ethyl]-6-[4-phenyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-chloro-5-pyridin-4-yl-2-pyridinyl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-(4-methyl-2-pyrrolidin-3-ylphenyl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CC1CNCCN1c1ccc(Nc2ncc3cc(-c4ncc(-c5ccncc5)cc4Cl)c(=O)n(C4CCOC4)c3n2)cc1F.CN(C)CCn1c(=O)c(-c2ccc(-c3ccccc3)cc2C(F)(F)F)cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc21.Cc1ccc(-c2cc3cnc(Nc4ccc(C5CN(C)CCS5)cc4)nc3n(CC3CC3)c2=O)c(C2CCNC2)c1.O=c1c(-c2c(Cl)cc(-c3ccccn3)cc2Cl)cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n1-c1ccccc1
• InChI: InChI=1S/C37H31Cl2N7O.C34H33ClF3N7O.C33H38N6OS.C32H30ClFN8O2/c38-31-20-24(33-10-4-5-15-40-33)21-32(39)34(31)30-19-25-22-41-37(43-35(25)46(36(30)47)28-7-2-1-3-8-28)42-26-11-13-27(14-12-26)45-18-17-44-16-6-9-29(44)23-45;1-43(2)16-17-45-31-24(21-40-33(42-31)41-25-9-11-30(29(35)20-25)44-14-12-39-13-15-44)18-27(32(45)46)26-10-8-23(19-28(26)34(36,37)38)22-6-4-3-5-7-22;1-21-3-10-27(28(15-21)24-11-12-34-17-24)29-16-25-18-35-33(37-31(25)39(32(29)40)19-22-4-5-22)36-26-8-6-23(7-9-26)30-20-38(2)13-14-41-30;1-19-15-36-9-10-41(19)28-3-2-23(14-27(28)34)39-32-38-17-22-12-25(31(43)42(30(22)40-32)24-6-11-44-18-24)29-26(33)13-21(16-37-29)20-4-7-35-8-5-20/h1-5,7-8,10-15,19-22,29H,6,9,16-18,23H2,(H,41,42,43);3-11,18-21,39H,12-17H2,1-2H3,(H,40,41,42);3,6-10,15-16,18,22,24,30,34H,4-5,11-14,17,19-20H2,1-2H3,(H,35,36,37);2-5,7-8,12-14,16-17,19,24,36H,6,9-11,15,18H2,1H3,(H,38,39,40)
• InChIKey: HKRNWLLKINYXJJ-UHFFFAOYSA-N
• XLogP: 25.29
• TPSA: 342.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 34
• Rotatable Bonds: 27
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2488.61
LogP ≤ 5	25.29
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	34

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-(2,6-dichloro-4-pyridin-2-ylphenyl)-8-phenylpyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[2-(dimethylamino)ethyl]-6-[4-phenyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-chloro-5-pyridin-4-yl-2-pyridinyl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-(4-methyl-2-pyrrolidin-3-ylphenyl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]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-(2,6-dichloro-4-pyridin-2-ylphenyl)-8-phenylpyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[2-(dimethylamino)ethyl]-6-[4-phenyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-chloro-5-pyridin-4-yl-2-pyridinyl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-(4-methyl-2-pyrrolidin-3-ylphenyl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 158507957) is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2,6-dichloro-4-pyridin-2-ylphenyl)-8-phenylpyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[2-(dimethylamino)ethyl]-6-[4-phenyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-chloro-5-pyridin-4-yl-2-pyridinyl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-(4-methyl-2-pyrrolidin-3-ylphenyl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]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-(2,6-dichloro-4-pyridin-2-ylphenyl)-8-phenylpyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[2-(dimethylamino)ethyl]-6-[4-phenyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-chloro-5-pyridin-4-yl-2-pyridinyl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-(4-methyl-2-pyrrolidin-3-ylphenyl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]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-(2,6-dichloro-4-pyridin-2-ylphenyl)-8-phenylpyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[2-(dimethylamino)ethyl]-6-[4-phenyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-chloro-5-pyridin-4-yl-2-pyridinyl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-(4-methyl-2-pyrrolidin-3-ylphenyl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is CC1CNCCN1c1ccc(Nc2ncc3cc(-c4ncc(-c5ccncc5)cc4Cl)c(=O)n(C4CCOC4)c3n2)cc1F.CN(C)CCn1c(=O)c(-c2ccc(-c3ccccc3)cc2C(F)(F)F)cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc21.Cc1ccc(-c2cc3cnc(Nc4ccc(C5CN(C)CCS5)cc4)nc3n(CC3CC3)c2=O)c(C2CCNC2)c1.O=c1c(-c2c(Cl)cc(-c3ccccn3)cc2Cl)cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n1-c1ccccc1.

What is the InChIKey of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2,6-dichloro-4-pyridin-2-ylphenyl)-8-phenylpyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[2-(dimethylamino)ethyl]-6-[4-phenyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-chloro-5-pyridin-4-yl-2-pyridinyl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-(4-methyl-2-pyrrolidin-3-ylphenyl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is HKRNWLLKINYXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31Cl2N7O.C34H33ClF3N7O.C33H38N6OS.C32H30ClFN8O2/c38-31-20-24(33-10-4-5-15-40-33)21-32(39)34(31)30-19-25-22-41-37(43-35(25)46(36(30)47)28-7-2-1-3-8-28)42-26-11-13-27(14-12-26)45-18-17-44-16-6-9-29(44)23-45;1-43(2)16-17-45-31-24(21-40-33(42-31)41-25-9-11-30(29(35)20-25)44-14-12-39-13-15-44)18-27(32(45)46)26-10-8-23(19-28(26)34(36,37)38)22-6-4-3-5-7-22;1-21-3-10-27(28(15-21)24-11-12-34-17-24)29-16-25-18-35-33(37-31(25)39(32(29)40)19-22-4-5-22)36-26-8-6-23(7-9-26)30-20-38(2)13-14-41-30;1-19-15-36-9-10-41(19)28-3-2-23(14-27(28)34)39-32-38-17-22-12-25(31(43)42(30(22)40-32)24-6-11-44-18-24)29-26(33)13-21(16-37-29)20-4-7-35-8-5-20/h1-5,7-8,10-15,19-22,29H,6,9,16-18,23H2,(H,41,42,43);3-11,18-21,39H,12-17H2,1-2H3,(H,40,41,42);3,6-10,15-16,18,22,24,30,34H,4-5,11-14,17,19-20H2,1-2H3,(H,35,36,37);2-5,7-8,12-14,16-17,19,24,36H,6,9-11,15,18H2,1H3,(H,38,39,40).

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-(2,6-dichloro-4-pyridin-2-ylphenyl)-8-phenylpyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[2-(dimethylamino)ethyl]-6-[4-phenyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-chloro-5-pyridin-4-yl-2-pyridinyl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-(4-methyl-2-pyrrolidin-3-ylphenyl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]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-(2,6-dichloro-4-pyridin-2-ylphenyl)-8-phenylpyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[2-(dimethylamino)ethyl]-6-[4-phenyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-chloro-5-pyridin-4-yl-2-pyridinyl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-(4-methyl-2-pyrrolidin-3-ylphenyl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2488.61 g/mol, XLogP of 25.29, 27 rotatable bonds, 7 hydrogen bond donors, and 34 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-(2,6-dichloro-4-pyridin-2-ylphenyl)-8-phenylpyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[2-(dimethylamino)ethyl]-6-[4-phenyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-chloro-5-pyridin-4-yl-2-pyridinyl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-(4-methyl-2-pyrrolidin-3-ylphenyl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158507957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).