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-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-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)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one

C163H145Cl5F10N40O6S — CID 158398526

IUPAC2-[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-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-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)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one
SMILESCC1CNCCN1c1ccc(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.C[C@@H]1CN(c2ccc(Nc3ncc4cc(-c5nccn5-c5cnccn5)c(=O)n(CC(F)(F)F)c4n3)cc2F)C[C@H](C)N1.O=c1c(-c2c(Cl)cc(-c3ccccn3)cc2Cl)cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n1-c1ccccc1.O=c1c(-c2ccccc2-c2cncnc2)cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc2n1-c1nccs1
InChIInChI=1S/C37H31Cl2N7O.C34H33ClF3N7O.C33H31Cl2N7O2.C31H24F3N9OS.C28H26F4N10O/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;32-31(33,34)25-14-21(5-6-26(25)42-10-7-35-8-11-42)40-29-39-17-19-13-24(28(44)43(27(19)41-29)30-38-9-12-45-30)23-4-2-1-3-22(23)20-15-36-18-37-16-20;1-16-13-40(14-17(2)37-16)22-4-3-19(10-21(22)29)38-27-36-11-18-9-20(26(43)42(24(18)39-27)15-28(30,31)32)25-35-7-8-41(25)23-12-33-5-6-34-23/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);1-6,9,12-18,35H,7-8,10-11H2,(H,39,40,41);3-12,16-17,37H,13-15H2,1-2H3,(H,36,38,39)/t;;;;16-,17+
InChIKeyGXUXEMOLOHLPGY-YASSVRNYSA-N
MW3159.54 g/mol
LogP30.29
Rot. Bonds32

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-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-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)-8-(1,3-thiazol-2-yl)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-(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-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-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)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158398526) has the molecular formula C163H145Cl5F10N40O6S and a molecular weight of 3159.54 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-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-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)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[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-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-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)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one
PubChem CID158398526
Molecular FormulaC163H145Cl5F10N40O6S
Molecular Weight3159.54 g/mol
Exact Mass3155.03
IUPAC Name2-[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-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-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)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one
SMILESCC1CNCCN1c1ccc(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.C[C@@H]1CN(c2ccc(Nc3ncc4cc(-c5nccn5-c5cnccn5)c(=O)n(CC(F)(F)F)c4n3)cc2F)C[C@H](C)N1.O=c1c(-c2c(Cl)cc(-c3ccccn3)cc2Cl)cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n1-c1ccccc1.O=c1c(-c2ccccc2-c2cncnc2)cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc2n1-c1nccs1
InChIInChI=1S/C37H31Cl2N7O.C34H33ClF3N7O.C33H31Cl2N7O2.C31H24F3N9OS.C28H26F4N10O/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;32-31(33,34)25-14-21(5-6-26(25)42-10-7-35-8-11-42)40-29-39-17-19-13-24(28(44)43(27(19)41-29)30-38-9-12-45-30)23-4-2-1-3-22(23)20-15-36-18-37-16-20;1-16-13-40(14-17(2)37-16)22-4-3-19(10-21(22)29)38-27-36-11-18-9-20(26(43)42(24(18)39-27)15-28(30,31)32)25-35-7-8-41(25)23-12-33-5-6-34-23/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);1-6,9,12-18,35H,7-8,10-11H2,(H,39,40,41);3-12,16-17,37H,13-15H2,1-2H3,(H,36,38,39)/t;;;;16-,17+
InChIKeyGXUXEMOLOHLPGY-YASSVRNYSA-N
XLogP30.29
TPSA487.13 Ų
H-Bond Donors9
H-Bond Acceptors47
Rotatable Bonds32
Heavy Atoms225
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003159.54
LogP ≤ 530.29
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 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-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-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)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one with MolForge

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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-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-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)-8-(1,3-thiazol-2-yl)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-(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-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-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)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one (CID 158398526) 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-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-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)-8-(1,3-thiazol-2-yl)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-(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-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-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)-8-(1,3-thiazol-2-yl)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-(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-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-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)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one 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.C[C@@H]1CN(c2ccc(Nc3ncc4cc(-c5nccn5-c5cnccn5)c(=O)n(CC(F)(F)F)c4n3)cc2F)C[C@H](C)N1.O=c1c(-c2c(Cl)cc(-c3ccccn3)cc2Cl)cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n1-c1ccccc1.O=c1c(-c2ccccc2-c2cncnc2)cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc2n1-c1nccs1.
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-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-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)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is GXUXEMOLOHLPGY-YASSVRNYSA-N. The full InChI is InChI=1S/C37H31Cl2N7O.C34H33ClF3N7O.C33H31Cl2N7O2.C31H24F3N9OS.C28H26F4N10O/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;32-31(33,34)25-14-21(5-6-26(25)42-10-7-35-8-11-42)40-29-39-17-19-13-24(28(44)43(27(19)41-29)30-38-9-12-45-30)23-4-2-1-3-22(23)20-15-36-18-37-16-20;1-16-13-40(14-17(2)37-16)22-4-3-19(10-21(22)29)38-27-36-11-18-9-20(26(43)42(24(18)39-27)15-28(30,31)32)25-35-7-8-41(25)23-12-33-5-6-34-23/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);1-6,9,12-18,35H,7-8,10-11H2,(H,39,40,41);3-12,16-17,37H,13-15H2,1-2H3,(H,36,38,39)/t;;;;16-,17+.
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-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-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)-8-(1,3-thiazol-2-yl)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-(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-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-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)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 3159.54 g/mol, XLogP of 30.29, 32 rotatable bonds, 9 hydrogen bond donors, and 47 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-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-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)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158398526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).