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-(2-methylpiperazin-1-yl)anilino]-6-(3-chloro-5-phenyl-2-pyridinyl)-8-(oxolan-3-yl)pyrido[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;2-(3-fluoro-4-piperazin-1-ylanilino)-6-(1-pyrazin-2-ylimidazol-2-yl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(2-pyrimidin-5-ylphenyl)-8H-pyrido[2,3-d]pyrimidin-7-one;1,3-thiazole

C161H143Cl5F10N40O6S — CID 159474374

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-(2-methylpiperazin-1-yl)anilino]-6-(3-chloro-5-phenyl-2-pyridinyl)-8-(oxolan-3-yl)pyrido[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;2-(3-fluoro-4-piperazin-1-ylanilino)-6-(1-pyrazin-2-ylimidazol-2-yl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(2-pyrimidin-5-ylphenyl)-8H-pyrido[2,3-d]pyrimidin-7-one;1,3-thiazole

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-(2-methylpiperazin-1-yl)anilino]-6-(3-chloro-5-phenyl-2-pyridinyl)-8-(oxolan-3-yl)pyrido[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;2-(3-fluoro-4-piperazin-1-ylanilino)-6-(1-pyrazin-2-ylimidazol-2-yl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(2-pyrimidin-5-ylphenyl)-8H-pyrido[2,3-d]pyrimidin-7-one;1,3-thiazole (PubChem CID 159474374) has the molecular formula C161H143Cl5F10N40O6S and a molecular weight of 3133.50 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-(2-methylpiperazin-1-yl)anilino]-6-(3-chloro-5-phenyl-2-pyridinyl)-8-(oxolan-3-yl)pyrido[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;2-(3-fluoro-4-piperazin-1-ylanilino)-6-(1-pyrazin-2-ylimidazol-2-yl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(2-pyrimidin-5-ylphenyl)-8H-pyrido[2,3-d]pyrimidin-7-one;1,3-thiazole.

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-(2-methylpiperazin-1-yl)anilino]-6-(3-chloro-5-phenyl-2-pyridinyl)-8-(oxolan-3-yl)pyrido[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;2-(3-fluoro-4-piperazin-1-ylanilino)-6-(1-pyrazin-2-ylimidazol-2-yl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(2-pyrimidin-5-ylphenyl)-8H-pyrido[2,3-d]pyrimidin-7-one;1,3-thiazole
• PubChem CID: 159474374
• Molecular Formula: C161H143Cl5F10N40O6S
• Molecular Weight: 3133.50 g/mol
• Exact Mass: 3129.01
• 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-(2-methylpiperazin-1-yl)anilino]-6-(3-chloro-5-phenyl-2-pyridinyl)-8-(oxolan-3-yl)pyrido[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;2-(3-fluoro-4-piperazin-1-ylanilino)-6-(1-pyrazin-2-ylimidazol-2-yl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(2-pyrimidin-5-ylphenyl)-8H-pyrido[2,3-d]pyrimidin-7-one;1,3-thiazole
• SMILES: CC1CNCCN1c1ccc(Nc2ncc3cc(-c4ncc(-c5ccccc5)cc4Cl)c(=O)n(C4CCOC4)c3n2)cc1Cl.CN(C)CCn1c(=O)c(-c2ccc(-c3ccccc3)cc2C(F)(F)F)cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc21.O=c1[nH]c2nc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)ncc2cc1-c1ccccc1-c1cncnc1.O=c1c(-c2c(Cl)cc(-c3ccccn3)cc2Cl)cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n1-c1ccccc1.O=c1c(-c2nccn2-c2cnccn2)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n1CC(F)(F)F.c1cscn1
• InChI: InChI=1S/C37H31Cl2N7O.C34H33ClF3N7O.C33H31Cl2N7O2.C28H23F3N8O.C26H22F4N10O.C3H3NS/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;1-20-16-36-10-11-41(20)29-8-7-24(15-27(29)34)39-33-38-18-23-13-26(32(43)42(31(23)40-33)25-9-12-44-19-25)30-28(35)14-22(17-37-30)21-5-3-2-4-6-21;29-28(30,31)23-12-19(5-6-24(23)39-9-7-32-8-10-39)36-27-35-15-17-11-22(26(40)37-25(17)38-27)21-4-2-1-3-20(21)18-13-33-16-34-14-18;27-19-12-17(1-2-20(19)38-8-5-31-6-9-38)36-25-35-13-16-11-18(24(41)40(22(16)37-25)15-26(28,29)30)23-34-7-10-39(23)21-14-32-3-4-33-21;1-2-5-3-4-1/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);2-8,13-15,17-18,20,25,36H,9-12,16,19H2,1H3,(H,38,39,40);1-6,11-16,32H,7-10H2,(H2,35,36,37,38,40);1-4,7,10-14,31H,5-6,8-9,15H2,(H,35,36,37);1-3H
• InChIKey: LWEQLIFMDXRQOR-UHFFFAOYSA-N
• XLogP: 29.73
• TPSA: 497.99 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 46
• Rotatable Bonds: 31
• Heavy Atoms: 223
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3133.50
LogP ≤ 5	29.73
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	46

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-(2-methylpiperazin-1-yl)anilino]-6-(3-chloro-5-phenyl-2-pyridinyl)-8-(oxolan-3-yl)pyrido[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;2-(3-fluoro-4-piperazin-1-ylanilino)-6-(1-pyrazin-2-ylimidazol-2-yl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(2-pyrimidin-5-ylphenyl)-8H-pyrido[2,3-d]pyrimidin-7-one;1,3-thiazole?

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-(2-methylpiperazin-1-yl)anilino]-6-(3-chloro-5-phenyl-2-pyridinyl)-8-(oxolan-3-yl)pyrido[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;2-(3-fluoro-4-piperazin-1-ylanilino)-6-(1-pyrazin-2-ylimidazol-2-yl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(2-pyrimidin-5-ylphenyl)-8H-pyrido[2,3-d]pyrimidin-7-one;1,3-thiazole (CID 159474374) 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-(2-methylpiperazin-1-yl)anilino]-6-(3-chloro-5-phenyl-2-pyridinyl)-8-(oxolan-3-yl)pyrido[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;2-(3-fluoro-4-piperazin-1-ylanilino)-6-(1-pyrazin-2-ylimidazol-2-yl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(2-pyrimidin-5-ylphenyl)-8H-pyrido[2,3-d]pyrimidin-7-one;1,3-thiazole.

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-(2-methylpiperazin-1-yl)anilino]-6-(3-chloro-5-phenyl-2-pyridinyl)-8-(oxolan-3-yl)pyrido[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;2-(3-fluoro-4-piperazin-1-ylanilino)-6-(1-pyrazin-2-ylimidazol-2-yl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(2-pyrimidin-5-ylphenyl)-8H-pyrido[2,3-d]pyrimidin-7-one;1,3-thiazole?

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-(2-methylpiperazin-1-yl)anilino]-6-(3-chloro-5-phenyl-2-pyridinyl)-8-(oxolan-3-yl)pyrido[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;2-(3-fluoro-4-piperazin-1-ylanilino)-6-(1-pyrazin-2-ylimidazol-2-yl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(2-pyrimidin-5-ylphenyl)-8H-pyrido[2,3-d]pyrimidin-7-one;1,3-thiazole is CC1CNCCN1c1ccc(Nc2ncc3cc(-c4ncc(-c5ccccc5)cc4Cl)c(=O)n(C4CCOC4)c3n2)cc1Cl.CN(C)CCn1c(=O)c(-c2ccc(-c3ccccc3)cc2C(F)(F)F)cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc21.O=c1[nH]c2nc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)ncc2cc1-c1ccccc1-c1cncnc1.O=c1c(-c2c(Cl)cc(-c3ccccn3)cc2Cl)cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n1-c1ccccc1.O=c1c(-c2nccn2-c2cnccn2)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n1CC(F)(F)F.c1cscn1.

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-(2-methylpiperazin-1-yl)anilino]-6-(3-chloro-5-phenyl-2-pyridinyl)-8-(oxolan-3-yl)pyrido[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;2-(3-fluoro-4-piperazin-1-ylanilino)-6-(1-pyrazin-2-ylimidazol-2-yl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(2-pyrimidin-5-ylphenyl)-8H-pyrido[2,3-d]pyrimidin-7-one;1,3-thiazole?

The InChIKey is LWEQLIFMDXRQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31Cl2N7O.C34H33ClF3N7O.C33H31Cl2N7O2.C28H23F3N8O.C26H22F4N10O.C3H3NS/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;1-20-16-36-10-11-41(20)29-8-7-24(15-27(29)34)39-33-38-18-23-13-26(32(43)42(31(23)40-33)25-9-12-44-19-25)30-28(35)14-22(17-37-30)21-5-3-2-4-6-21;29-28(30,31)23-12-19(5-6-24(23)39-9-7-32-8-10-39)36-27-35-15-17-11-22(26(40)37-25(17)38-27)21-4-2-1-3-20(21)18-13-33-16-34-14-18;27-19-12-17(1-2-20(19)38-8-5-31-6-9-38)36-25-35-13-16-11-18(24(41)40(22(16)37-25)15-26(28,29)30)23-34-7-10-39(23)21-14-32-3-4-33-21;1-2-5-3-4-1/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);2-8,13-15,17-18,20,25,36H,9-12,16,19H2,1H3,(H,38,39,40);1-6,11-16,32H,7-10H2,(H2,35,36,37,38,40);1-4,7,10-14,31H,5-6,8-9,15H2,(H,35,36,37);1-3H.

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-(2-methylpiperazin-1-yl)anilino]-6-(3-chloro-5-phenyl-2-pyridinyl)-8-(oxolan-3-yl)pyrido[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;2-(3-fluoro-4-piperazin-1-ylanilino)-6-(1-pyrazin-2-ylimidazol-2-yl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(2-pyrimidin-5-ylphenyl)-8H-pyrido[2,3-d]pyrimidin-7-one;1,3-thiazole?

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-(2-methylpiperazin-1-yl)anilino]-6-(3-chloro-5-phenyl-2-pyridinyl)-8-(oxolan-3-yl)pyrido[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;2-(3-fluoro-4-piperazin-1-ylanilino)-6-(1-pyrazin-2-ylimidazol-2-yl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(2-pyrimidin-5-ylphenyl)-8H-pyrido[2,3-d]pyrimidin-7-one;1,3-thiazole has a molecular weight of 3133.50 g/mol, XLogP of 29.73, 31 rotatable bonds, 10 hydrogen bond donors, and 46 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-(2-methylpiperazin-1-yl)anilino]-6-(3-chloro-5-phenyl-2-pyridinyl)-8-(oxolan-3-yl)pyrido[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;2-(3-fluoro-4-piperazin-1-ylanilino)-6-(1-pyrazin-2-ylimidazol-2-yl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(2-pyrimidin-5-ylphenyl)-8H-pyrido[2,3-d]pyrimidin-7-one;1,3-thiazole is sourced from PubChem (CID 159474374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).