6-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-8-cyclopentyl-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[5-methyl-2-(1-methylpyrrolidin-2-yl)pyrimidin-4-yl]-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylimidazol-2-yl)-2-(trifluoromethyl)phenyl]-8-phenyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-6-(4-methyl-6-piperidin-2-yl-3-pyridinyl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-[5-methyl-1-(1,3-thiazol-2-yl)imidazol-4-yl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[2-(1-methyltetrazol-5-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-(pyrrolidin-3-ylmethyl)anilino]-6-[4-(1,2-thiazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one

C232H238ClF7N56O8S3 — CID 159275653

IUPAC6-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-8-cyclopentyl-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[5-methyl-2-(1-methylpyrrolidin-2-yl)pyrimidin-4-yl]-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylimidazol-2-yl)-2-(trifluoromethyl)phenyl]-8-phenyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-6-(4-methyl-6-piperidin-2-yl-3-pyridinyl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-[5-methyl-1-(1,3-thiazol-2-yl)imidazol-4-yl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[2-(1-methyltetrazol-5-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-(pyrrolidin-3-ylmethyl)anilino]-6-[4-(1,2-thiazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCN1CCC(c2ccc(Nc3ncc4cc(-c5ccccc5-c5nnnn5C)c(=O)n(Cc5nccs5)c4n3)cc2)C1.C[C@@H]1CN(c2ccc(Nc3ncc4cc(-c5ccc(Cl)cc5-c5cnn(C)c5)c(=O)n(C5CCCC5)c4n3)cc2F)C[C@H](C)N1.Cc1c(-c2cc3cnc(Nc4ccc(C5CCN(C)CC5)cc4)nc3n(Cc3ccccc3C(F)(F)F)c2=O)ncn1-c1nccs1.Cc1cc(C2CCCCN2)ncc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(C)c3)nc2n(C(C)C)c1=O.Cc1cnc(C2CCCN2C)nc1-c1cc2cnc(Nc3ccc(CC4CCN(C)C4)cc3)nc2n(C2CCCC2)c1=O.Cn1ccnc1-c1ccc(-c2cc3cnc(Nc4ccc(C5=CCNCC5)cc4)nc3n(-c3ccccc3)c2=O)c(C(F)(F)F)c1.O=C(Cn1c(=O)c(-c2ccc(-c3cnsc3)cc2)cc2cnc(Nc3ccc(CC4CCNC4)cc3)nc21)N1CCCC1
InChIInChI=1S/C35H28F3N7O.C34H36ClFN8O.C34H31F3N8OS.C34H42N8O.C33H33N7O2S.C32H40N8O.C30H28N10OS/c1-44-18-17-40-31(44)24-9-12-28(30(20-24)35(36,37)38)29-19-25-21-41-34(43-32(25)45(33(29)46)27-5-3-2-4-6-27)42-26-10-7-22(8-11-26)23-13-15-39-16-14-23;1-20-17-43(18-21(2)39-20)31-11-9-25(14-30(31)36)40-34-37-15-22-12-29(33(45)44(32(22)41-34)26-6-4-5-7-26)27-10-8-24(35)13-28(27)23-16-38-42(3)19-23;1-21-29(40-20-45(21)33-38-13-16-47-33)27-17-25-18-39-32(41-26-9-7-22(8-10-26)23-11-14-43(2)15-12-23)42-30(25)44(31(27)46)19-24-5-3-4-6-28(24)34(35,36)37;1-22-19-35-31(29-9-6-15-41(29)3)38-30(22)28-18-25-20-36-34(39-32(25)42(33(28)43)27-7-4-5-8-27)37-26-12-10-23(11-13-26)17-24-14-16-40(2)21-24;41-30(39-13-1-2-14-39)20-40-31-26(16-29(32(40)42)25-7-5-24(6-8-25)27-19-36-43-21-27)18-35-33(38-31)37-28-9-3-22(4-10-28)15-23-11-12-34-17-23;1-20(2)40-30-23(17-25(31(40)41)26-19-35-28(16-21(26)3)27-7-5-6-10-34-27)18-36-32(38-30)37-24-8-9-29(22(4)15-24)39-13-11-33-12-14-39;1-38-13-11-20(17-38)19-7-9-22(10-8-19)33-30-32-16-21-15-25(23-5-3-4-6-24(23)28-35-36-37-39(28)2)29(41)40(27(21)34-30)18-26-31-12-14-42-26/h2-13,17-21,39H,14-16H2,1H3,(H,41,42,43);8-16,19-21,26,39H,4-7,17-18H2,1-3H3,(H,37,40,41);3-10,13,16-18,20,23H,11-12,14-15,19H2,1-2H3,(H,39,41,42);10-13,18-20,24,27,29H,4-9,14-17,21H2,1-3H3,(H,36,37,39);3-10,16,18-19,21,23,34H,1-2,11-15,17,20H2,(H,35,37,38);8-9,15-20,27,33-34H,5-7,10-14H2,1-4H3,(H,36,37,38);3-10,12,14-16,20H,11,13,17-18H2,1-2H3,(H,32,33,34)/t;20-,21+;;;;;
InChIKeyKYGSGUIQGVXUKV-PBQZRUMNSA-N
MW4203.48 g/mol
LogP40.83
Rot. Bonds47

About 6-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-8-cyclopentyl-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[5-methyl-2-(1-methylpyrrolidin-2-yl)pyrimidin-4-yl]-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylimidazol-2-yl)-2-(trifluoromethyl)phenyl]-8-phenyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-6-(4-methyl-6-piperidin-2-yl-3-pyridinyl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-[5-methyl-1-(1,3-thiazol-2-yl)imidazol-4-yl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[2-(1-methyltetrazol-5-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-(pyrrolidin-3-ylmethyl)anilino]-6-[4-(1,2-thiazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one

6-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-8-cyclopentyl-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[5-methyl-2-(1-methylpyrrolidin-2-yl)pyrimidin-4-yl]-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylimidazol-2-yl)-2-(trifluoromethyl)phenyl]-8-phenyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-6-(4-methyl-6-piperidin-2-yl-3-pyridinyl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-[5-methyl-1-(1,3-thiazol-2-yl)imidazol-4-yl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[2-(1-methyltetrazol-5-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-(pyrrolidin-3-ylmethyl)anilino]-6-[4-(1,2-thiazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 159275653) has the molecular formula C232H238ClF7N56O8S3 and a molecular weight of 4203.48 g/mol. Its IUPAC name is 6-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-8-cyclopentyl-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[5-methyl-2-(1-methylpyrrolidin-2-yl)pyrimidin-4-yl]-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylimidazol-2-yl)-2-(trifluoromethyl)phenyl]-8-phenyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-6-(4-methyl-6-piperidin-2-yl-3-pyridinyl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-[5-methyl-1-(1,3-thiazol-2-yl)imidazol-4-yl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[2-(1-methyltetrazol-5-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-(pyrrolidin-3-ylmethyl)anilino]-6-[4-(1,2-thiazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-8-cyclopentyl-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[5-methyl-2-(1-methylpyrrolidin-2-yl)pyrimidin-4-yl]-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylimidazol-2-yl)-2-(trifluoromethyl)phenyl]-8-phenyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-6-(4-methyl-6-piperidin-2-yl-3-pyridinyl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-[5-methyl-1-(1,3-thiazol-2-yl)imidazol-4-yl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[2-(1-methyltetrazol-5-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-(pyrrolidin-3-ylmethyl)anilino]-6-[4-(1,2-thiazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID159275653
Molecular FormulaC232H238ClF7N56O8S3
Molecular Weight4203.48 g/mol
Exact Mass4199.87
IUPAC Name6-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-8-cyclopentyl-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[5-methyl-2-(1-methylpyrrolidin-2-yl)pyrimidin-4-yl]-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylimidazol-2-yl)-2-(trifluoromethyl)phenyl]-8-phenyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-6-(4-methyl-6-piperidin-2-yl-3-pyridinyl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-[5-methyl-1-(1,3-thiazol-2-yl)imidazol-4-yl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[2-(1-methyltetrazol-5-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-(pyrrolidin-3-ylmethyl)anilino]-6-[4-(1,2-thiazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCN1CCC(c2ccc(Nc3ncc4cc(-c5ccccc5-c5nnnn5C)c(=O)n(Cc5nccs5)c4n3)cc2)C1.C[C@@H]1CN(c2ccc(Nc3ncc4cc(-c5ccc(Cl)cc5-c5cnn(C)c5)c(=O)n(C5CCCC5)c4n3)cc2F)C[C@H](C)N1.Cc1c(-c2cc3cnc(Nc4ccc(C5CCN(C)CC5)cc4)nc3n(Cc3ccccc3C(F)(F)F)c2=O)ncn1-c1nccs1.Cc1cc(C2CCCCN2)ncc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(C)c3)nc2n(C(C)C)c1=O.Cc1cnc(C2CCCN2C)nc1-c1cc2cnc(Nc3ccc(CC4CCN(C)C4)cc3)nc2n(C2CCCC2)c1=O.Cn1ccnc1-c1ccc(-c2cc3cnc(Nc4ccc(C5=CCNCC5)cc4)nc3n(-c3ccccc3)c2=O)c(C(F)(F)F)c1.O=C(Cn1c(=O)c(-c2ccc(-c3cnsc3)cc2)cc2cnc(Nc3ccc(CC4CCNC4)cc3)nc21)N1CCCC1
InChIInChI=1S/C35H28F3N7O.C34H36ClFN8O.C34H31F3N8OS.C34H42N8O.C33H33N7O2S.C32H40N8O.C30H28N10OS/c1-44-18-17-40-31(44)24-9-12-28(30(20-24)35(36,37)38)29-19-25-21-41-34(43-32(25)45(33(29)46)27-5-3-2-4-6-27)42-26-10-7-22(8-11-26)23-13-15-39-16-14-23;1-20-17-43(18-21(2)39-20)31-11-9-25(14-30(31)36)40-34-37-15-22-12-29(33(45)44(32(22)41-34)26-6-4-5-7-26)27-10-8-24(35)13-28(27)23-16-38-42(3)19-23;1-21-29(40-20-45(21)33-38-13-16-47-33)27-17-25-18-39-32(41-26-9-7-22(8-10-26)23-11-14-43(2)15-12-23)42-30(25)44(31(27)46)19-24-5-3-4-6-28(24)34(35,36)37;1-22-19-35-31(29-9-6-15-41(29)3)38-30(22)28-18-25-20-36-34(39-32(25)42(33(28)43)27-7-4-5-8-27)37-26-12-10-23(11-13-26)17-24-14-16-40(2)21-24;41-30(39-13-1-2-14-39)20-40-31-26(16-29(32(40)42)25-7-5-24(6-8-25)27-19-36-43-21-27)18-35-33(38-31)37-28-9-3-22(4-10-28)15-23-11-12-34-17-23;1-20(2)40-30-23(17-25(31(40)41)26-19-35-28(16-21(26)3)27-7-5-6-10-34-27)18-36-32(38-30)37-24-8-9-29(22(4)15-24)39-13-11-33-12-14-39;1-38-13-11-20(17-38)19-7-9-22(10-8-19)33-30-32-16-21-15-25(23-5-3-4-6-24(23)28-35-36-37-39(28)2)29(41)40(27(21)34-30)18-26-31-12-14-42-26/h2-13,17-21,39H,14-16H2,1H3,(H,41,42,43);8-16,19-21,26,39H,4-7,17-18H2,1-3H3,(H,37,40,41);3-10,13,16-18,20,23H,11-12,14-15,19H2,1-2H3,(H,39,41,42);10-13,18-20,24,27,29H,4-9,14-17,21H2,1-3H3,(H,36,37,39);3-10,16,18-19,21,23,34H,1-2,11-15,17,20H2,(H,35,37,38);8-9,15-20,27,33-34H,5-7,10-14H2,1-4H3,(H,36,37,38);3-10,12,14-16,20H,11,13,17-18H2,1-2H3,(H,32,33,34)/t;20-,21+;;;;;
InChIKeyKYGSGUIQGVXUKV-PBQZRUMNSA-N
XLogP40.83
TPSA692.97 Ų
H-Bond Donors12
H-Bond Acceptors66
Rotatable Bonds47
Heavy Atoms307
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004203.48
LogP ≤ 540.83
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1066

Analyze 6-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-8-cyclopentyl-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[5-methyl-2-(1-methylpyrrolidin-2-yl)pyrimidin-4-yl]-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylimidazol-2-yl)-2-(trifluoromethyl)phenyl]-8-phenyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-6-(4-methyl-6-piperidin-2-yl-3-pyridinyl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-[5-methyl-1-(1,3-thiazol-2-yl)imidazol-4-yl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[2-(1-methyltetrazol-5-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-(pyrrolidin-3-ylmethyl)anilino]-6-[4-(1,2-thiazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-8-cyclopentyl-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[5-methyl-2-(1-methylpyrrolidin-2-yl)pyrimidin-4-yl]-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylimidazol-2-yl)-2-(trifluoromethyl)phenyl]-8-phenyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-6-(4-methyl-6-piperidin-2-yl-3-pyridinyl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-[5-methyl-1-(1,3-thiazol-2-yl)imidazol-4-yl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[2-(1-methyltetrazol-5-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-(pyrrolidin-3-ylmethyl)anilino]-6-[4-(1,2-thiazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-8-cyclopentyl-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[5-methyl-2-(1-methylpyrrolidin-2-yl)pyrimidin-4-yl]-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylimidazol-2-yl)-2-(trifluoromethyl)phenyl]-8-phenyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-6-(4-methyl-6-piperidin-2-yl-3-pyridinyl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-[5-methyl-1-(1,3-thiazol-2-yl)imidazol-4-yl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[2-(1-methyltetrazol-5-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-(pyrrolidin-3-ylmethyl)anilino]-6-[4-(1,2-thiazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one (CID 159275653) is 6-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-8-cyclopentyl-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[5-methyl-2-(1-methylpyrrolidin-2-yl)pyrimidin-4-yl]-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylimidazol-2-yl)-2-(trifluoromethyl)phenyl]-8-phenyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-6-(4-methyl-6-piperidin-2-yl-3-pyridinyl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-[5-methyl-1-(1,3-thiazol-2-yl)imidazol-4-yl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[2-(1-methyltetrazol-5-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-(pyrrolidin-3-ylmethyl)anilino]-6-[4-(1,2-thiazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-8-cyclopentyl-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[5-methyl-2-(1-methylpyrrolidin-2-yl)pyrimidin-4-yl]-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylimidazol-2-yl)-2-(trifluoromethyl)phenyl]-8-phenyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-6-(4-methyl-6-piperidin-2-yl-3-pyridinyl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-[5-methyl-1-(1,3-thiazol-2-yl)imidazol-4-yl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[2-(1-methyltetrazol-5-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-(pyrrolidin-3-ylmethyl)anilino]-6-[4-(1,2-thiazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-8-cyclopentyl-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[5-methyl-2-(1-methylpyrrolidin-2-yl)pyrimidin-4-yl]-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylimidazol-2-yl)-2-(trifluoromethyl)phenyl]-8-phenyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-6-(4-methyl-6-piperidin-2-yl-3-pyridinyl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-[5-methyl-1-(1,3-thiazol-2-yl)imidazol-4-yl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[2-(1-methyltetrazol-5-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-(pyrrolidin-3-ylmethyl)anilino]-6-[4-(1,2-thiazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one is CN1CCC(c2ccc(Nc3ncc4cc(-c5ccccc5-c5nnnn5C)c(=O)n(Cc5nccs5)c4n3)cc2)C1.C[C@@H]1CN(c2ccc(Nc3ncc4cc(-c5ccc(Cl)cc5-c5cnn(C)c5)c(=O)n(C5CCCC5)c4n3)cc2F)C[C@H](C)N1.Cc1c(-c2cc3cnc(Nc4ccc(C5CCN(C)CC5)cc4)nc3n(Cc3ccccc3C(F)(F)F)c2=O)ncn1-c1nccs1.Cc1cc(C2CCCCN2)ncc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(C)c3)nc2n(C(C)C)c1=O.Cc1cnc(C2CCCN2C)nc1-c1cc2cnc(Nc3ccc(CC4CCN(C)C4)cc3)nc2n(C2CCCC2)c1=O.Cn1ccnc1-c1ccc(-c2cc3cnc(Nc4ccc(C5=CCNCC5)cc4)nc3n(-c3ccccc3)c2=O)c(C(F)(F)F)c1.O=C(Cn1c(=O)c(-c2ccc(-c3cnsc3)cc2)cc2cnc(Nc3ccc(CC4CCNC4)cc3)nc21)N1CCCC1.
What is the InChIKey of 6-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-8-cyclopentyl-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[5-methyl-2-(1-methylpyrrolidin-2-yl)pyrimidin-4-yl]-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylimidazol-2-yl)-2-(trifluoromethyl)phenyl]-8-phenyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-6-(4-methyl-6-piperidin-2-yl-3-pyridinyl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-[5-methyl-1-(1,3-thiazol-2-yl)imidazol-4-yl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[2-(1-methyltetrazol-5-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-(pyrrolidin-3-ylmethyl)anilino]-6-[4-(1,2-thiazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is KYGSGUIQGVXUKV-PBQZRUMNSA-N. The full InChI is InChI=1S/C35H28F3N7O.C34H36ClFN8O.C34H31F3N8OS.C34H42N8O.C33H33N7O2S.C32H40N8O.C30H28N10OS/c1-44-18-17-40-31(44)24-9-12-28(30(20-24)35(36,37)38)29-19-25-21-41-34(43-32(25)45(33(29)46)27-5-3-2-4-6-27)42-26-10-7-22(8-11-26)23-13-15-39-16-14-23;1-20-17-43(18-21(2)39-20)31-11-9-25(14-30(31)36)40-34-37-15-22-12-29(33(45)44(32(22)41-34)26-6-4-5-7-26)27-10-8-24(35)13-28(27)23-16-38-42(3)19-23;1-21-29(40-20-45(21)33-38-13-16-47-33)27-17-25-18-39-32(41-26-9-7-22(8-10-26)23-11-14-43(2)15-12-23)42-30(25)44(31(27)46)19-24-5-3-4-6-28(24)34(35,36)37;1-22-19-35-31(29-9-6-15-41(29)3)38-30(22)28-18-25-20-36-34(39-32(25)42(33(28)43)27-7-4-5-8-27)37-26-12-10-23(11-13-26)17-24-14-16-40(2)21-24;41-30(39-13-1-2-14-39)20-40-31-26(16-29(32(40)42)25-7-5-24(6-8-25)27-19-36-43-21-27)18-35-33(38-31)37-28-9-3-22(4-10-28)15-23-11-12-34-17-23;1-20(2)40-30-23(17-25(31(40)41)26-19-35-28(16-21(26)3)27-7-5-6-10-34-27)18-36-32(38-30)37-24-8-9-29(22(4)15-24)39-13-11-33-12-14-39;1-38-13-11-20(17-38)19-7-9-22(10-8-19)33-30-32-16-21-15-25(23-5-3-4-6-24(23)28-35-36-37-39(28)2)29(41)40(27(21)34-30)18-26-31-12-14-42-26/h2-13,17-21,39H,14-16H2,1H3,(H,41,42,43);8-16,19-21,26,39H,4-7,17-18H2,1-3H3,(H,37,40,41);3-10,13,16-18,20,23H,11-12,14-15,19H2,1-2H3,(H,39,41,42);10-13,18-20,24,27,29H,4-9,14-17,21H2,1-3H3,(H,36,37,39);3-10,16,18-19,21,23,34H,1-2,11-15,17,20H2,(H,35,37,38);8-9,15-20,27,33-34H,5-7,10-14H2,1-4H3,(H,36,37,38);3-10,12,14-16,20H,11,13,17-18H2,1-2H3,(H,32,33,34)/t;20-,21+;;;;;.
What are the key properties of 6-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-8-cyclopentyl-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[5-methyl-2-(1-methylpyrrolidin-2-yl)pyrimidin-4-yl]-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylimidazol-2-yl)-2-(trifluoromethyl)phenyl]-8-phenyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-6-(4-methyl-6-piperidin-2-yl-3-pyridinyl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-[5-methyl-1-(1,3-thiazol-2-yl)imidazol-4-yl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[2-(1-methyltetrazol-5-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-(pyrrolidin-3-ylmethyl)anilino]-6-[4-(1,2-thiazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one?
6-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-8-cyclopentyl-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[5-methyl-2-(1-methylpyrrolidin-2-yl)pyrimidin-4-yl]-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylimidazol-2-yl)-2-(trifluoromethyl)phenyl]-8-phenyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-6-(4-methyl-6-piperidin-2-yl-3-pyridinyl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-[5-methyl-1-(1,3-thiazol-2-yl)imidazol-4-yl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[2-(1-methyltetrazol-5-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-(pyrrolidin-3-ylmethyl)anilino]-6-[4-(1,2-thiazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 4203.48 g/mol, XLogP of 40.83, 47 rotatable bonds, 12 hydrogen bond donors, and 66 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-8-cyclopentyl-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[5-methyl-2-(1-methylpyrrolidin-2-yl)pyrimidin-4-yl]-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylimidazol-2-yl)-2-(trifluoromethyl)phenyl]-8-phenyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-6-(4-methyl-6-piperidin-2-yl-3-pyridinyl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-[5-methyl-1-(1,3-thiazol-2-yl)imidazol-4-yl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[2-(1-methyltetrazol-5-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-(pyrrolidin-3-ylmethyl)anilino]-6-[4-(1,2-thiazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159275653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).