2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-cyclohexylethynyl)-8-[(4-methylsulfonyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(4-methylphenyl)ethynyl]-8-pyridin-4-ylpyrido[2,3-d]pyrimidin-7-one;8-[(3-cyclopentylthiophen-2-yl)methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[2-[2-(dimethylamino)ethyl]thiophen-3-yl]methyl]-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[(2-ethyl-6-fluorophenyl)methyl]-6-ethynylpyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[2-(2-fluorophenoxy)ethynyl]-8-[(5-phenyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(3-pyrazol-1-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-[2-(oxan-2-yl)ethynyl]-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one

C260H253ClF8N56O14S7 — CID 158040807

IUPAC2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-cyclohexylethynyl)-8-[(4-methylsulfonyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(4-methylphenyl)ethynyl]-8-pyridin-4-ylpyrido[2,3-d]pyrimidin-7-one;8-[(3-cyclopentylthiophen-2-yl)methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[2-[2-(dimethylamino)ethyl]thiophen-3-yl]methyl]-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[(2-ethyl-6-fluorophenyl)methyl]-6-ethynylpyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[2-(2-fluorophenoxy)ethynyl]-8-[(5-phenyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(3-pyrazol-1-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-[2-(oxan-2-yl)ethynyl]-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one
SMILESC#Cc1cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(Cc2c(F)cccc2CC)c1=O.CC1CNCCN1c1ccc(Nc2ncc3cc(C#COc4ccccc4F)c(=O)n(Cc4cnsc4-c4ccccc4)c3n2)cc1F.CN1CCC(Oc2ccc(Nc3ncc4cc(C#CC5CCCCO5)c(=O)n(C(F)(F)F)c4n3)cc2)CC1.CN1CCCC(Oc2ccc(Nc3ncc4cc(C#Cc5nccn5C)c(=O)n(Cc5nccnc5-n5cccn5)c4n3)cc2)C1.CS(=O)(=O)c1ncsc1Cn1c(=O)c(C#CC2CCCCC2)cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc21.Cc1ccc(C#Cc2cc3cnc(Nc4ccc(N5CCNCC5)c(Cl)c4)nc3n(-c3ccncc3)c2=O)cc1.Cc1ccccc1C#Cc1cc2cnc(Nc3ccc(C4CN(C)CCS4)cc3)nc2n(Cc2sccc2C2CCCC2)c1=O.Cc1scnc1C#Cc1cc2cnc(Nc3ccc(N4CCNC(C)C4)c(F)c3)nc2n(Cc2ccsc2CCN(C)C)c1=O
InChIInChI=1S/C37H37N5OS2.C36H29F2N7O2S.C33H35FN8OS2.C33H31N11O2.C33H37N7O3S2.C31H26ClN7O.C30H30F2N6O.C27H28F3N5O3/c1-25-7-3-4-8-26(25)11-12-29-21-30-22-38-37(39-31-15-13-28(14-16-31)33-23-41(2)18-20-45-33)40-35(30)42(36(29)43)24-34-32(17-19-44-34)27-9-5-6-10-27;1-23-19-39-14-15-44(23)31-12-11-28(18-30(31)38)42-36-40-20-26-17-25(13-16-47-32-10-6-5-9-29(32)37)35(46)45(34(26)43-36)22-27-21-41-48-33(27)24-7-3-2-4-8-24;1-21-18-41(13-11-35-21)29-8-6-26(16-27(29)34)38-33-36-17-25-15-23(5-7-28-22(2)45-20-37-28)32(43)42(31(25)39-33)19-24-10-14-44-30(24)9-12-40(3)4;1-41-16-3-5-27(21-41)46-26-9-7-25(8-10-26)39-33-37-20-24-19-23(6-11-29-35-15-18-42(29)2)32(45)43(30(24)40-33)22-28-31(36-14-13-34-28)44-17-4-12-38-44;1-45(42,43)31-29(44-22-35-31)21-40-30-25(18-24(32(40)41)10-9-23-6-3-2-4-7-23)19-34-33(37-30)36-26-11-13-27(14-12-26)39-17-16-38-15-5-8-28(38)20-39;1-21-2-4-22(5-3-21)6-7-23-18-24-20-35-31(37-29(24)39(30(23)40)26-10-12-33-13-11-26)36-25-8-9-28(27(32)19-25)38-16-14-34-15-17-38;1-5-20-8-7-9-25(31)24(20)17-38-28-22(12-21(6-2)29(38)39)14-33-30(36-28)35-23-10-11-27(26(32)13-23)37-15-18(3)34-19(4)16-37;1-34-13-11-23(12-14-34)38-22-9-6-20(7-10-22)32-26-31-17-19-16-18(5-8-21-4-2-3-15-37-21)25(36)35(24(19)33-26)27(28,29)30/h3-4,7-8,13-17,19,21-22,27,33H,5-6,9-10,18,20,23-24H2,1-2H3,(H,38,39,40);2-12,17-18,20-21,23,39H,14-15,19,22H2,1H3,(H,40,42,43);6,8,10,14-17,20-21,35H,9,11-13,18-19H2,1-4H3,(H,36,38,39);4,7-10,12-15,17-20,27H,3,5,16,21-22H2,1-2H3,(H,37,39,40);11-14,18-19,22-23,28H,2-8,15-17,20-21H2,1H3,(H,34,36,37);2-5,8-13,18-20,34H,14-17H2,1H3,(H,35,36,37);2,7-14,18-19,34H,5,15-17H2,1,3-4H3,(H,33,35,36);6-7,9-10,16-17,21,23H,2-4,11-15H2,1H3,(H,31,32,33)/t;;;;;;18-,19+;
InChIKeyFIIGFXSMNQYVQQ-UMPPHHBISA-N
MW4798.17 g/mol
LogP40.26
Rot. Bonds48

About 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-cyclohexylethynyl)-8-[(4-methylsulfonyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(4-methylphenyl)ethynyl]-8-pyridin-4-ylpyrido[2,3-d]pyrimidin-7-one;8-[(3-cyclopentylthiophen-2-yl)methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[2-[2-(dimethylamino)ethyl]thiophen-3-yl]methyl]-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[(2-ethyl-6-fluorophenyl)methyl]-6-ethynylpyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[2-(2-fluorophenoxy)ethynyl]-8-[(5-phenyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(3-pyrazol-1-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-[2-(oxan-2-yl)ethynyl]-8-(trifluoromethyl)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-cyclohexylethynyl)-8-[(4-methylsulfonyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(4-methylphenyl)ethynyl]-8-pyridin-4-ylpyrido[2,3-d]pyrimidin-7-one;8-[(3-cyclopentylthiophen-2-yl)methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[2-[2-(dimethylamino)ethyl]thiophen-3-yl]methyl]-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[(2-ethyl-6-fluorophenyl)methyl]-6-ethynylpyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[2-(2-fluorophenoxy)ethynyl]-8-[(5-phenyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(3-pyrazol-1-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-[2-(oxan-2-yl)ethynyl]-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158040807) has the molecular formula C260H253ClF8N56O14S7 and a molecular weight of 4798.17 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-cyclohexylethynyl)-8-[(4-methylsulfonyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(4-methylphenyl)ethynyl]-8-pyridin-4-ylpyrido[2,3-d]pyrimidin-7-one;8-[(3-cyclopentylthiophen-2-yl)methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[2-[2-(dimethylamino)ethyl]thiophen-3-yl]methyl]-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[(2-ethyl-6-fluorophenyl)methyl]-6-ethynylpyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[2-(2-fluorophenoxy)ethynyl]-8-[(5-phenyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(3-pyrazol-1-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-[2-(oxan-2-yl)ethynyl]-8-(trifluoromethyl)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-cyclohexylethynyl)-8-[(4-methylsulfonyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(4-methylphenyl)ethynyl]-8-pyridin-4-ylpyrido[2,3-d]pyrimidin-7-one;8-[(3-cyclopentylthiophen-2-yl)methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[2-[2-(dimethylamino)ethyl]thiophen-3-yl]methyl]-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[(2-ethyl-6-fluorophenyl)methyl]-6-ethynylpyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[2-(2-fluorophenoxy)ethynyl]-8-[(5-phenyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(3-pyrazol-1-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-[2-(oxan-2-yl)ethynyl]-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one
PubChem CID158040807
Molecular FormulaC260H253ClF8N56O14S7
Molecular Weight4798.17 g/mol
Exact Mass4793.84
IUPAC Name2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-cyclohexylethynyl)-8-[(4-methylsulfonyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(4-methylphenyl)ethynyl]-8-pyridin-4-ylpyrido[2,3-d]pyrimidin-7-one;8-[(3-cyclopentylthiophen-2-yl)methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[2-[2-(dimethylamino)ethyl]thiophen-3-yl]methyl]-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[(2-ethyl-6-fluorophenyl)methyl]-6-ethynylpyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[2-(2-fluorophenoxy)ethynyl]-8-[(5-phenyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(3-pyrazol-1-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-[2-(oxan-2-yl)ethynyl]-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one
SMILESC#Cc1cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(Cc2c(F)cccc2CC)c1=O.CC1CNCCN1c1ccc(Nc2ncc3cc(C#COc4ccccc4F)c(=O)n(Cc4cnsc4-c4ccccc4)c3n2)cc1F.CN1CCC(Oc2ccc(Nc3ncc4cc(C#CC5CCCCO5)c(=O)n(C(F)(F)F)c4n3)cc2)CC1.CN1CCCC(Oc2ccc(Nc3ncc4cc(C#Cc5nccn5C)c(=O)n(Cc5nccnc5-n5cccn5)c4n3)cc2)C1.CS(=O)(=O)c1ncsc1Cn1c(=O)c(C#CC2CCCCC2)cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc21.Cc1ccc(C#Cc2cc3cnc(Nc4ccc(N5CCNCC5)c(Cl)c4)nc3n(-c3ccncc3)c2=O)cc1.Cc1ccccc1C#Cc1cc2cnc(Nc3ccc(C4CN(C)CCS4)cc3)nc2n(Cc2sccc2C2CCCC2)c1=O.Cc1scnc1C#Cc1cc2cnc(Nc3ccc(N4CCNC(C)C4)c(F)c3)nc2n(Cc2ccsc2CCN(C)C)c1=O
InChIInChI=1S/C37H37N5OS2.C36H29F2N7O2S.C33H35FN8OS2.C33H31N11O2.C33H37N7O3S2.C31H26ClN7O.C30H30F2N6O.C27H28F3N5O3/c1-25-7-3-4-8-26(25)11-12-29-21-30-22-38-37(39-31-15-13-28(14-16-31)33-23-41(2)18-20-45-33)40-35(30)42(36(29)43)24-34-32(17-19-44-34)27-9-5-6-10-27;1-23-19-39-14-15-44(23)31-12-11-28(18-30(31)38)42-36-40-20-26-17-25(13-16-47-32-10-6-5-9-29(32)37)35(46)45(34(26)43-36)22-27-21-41-48-33(27)24-7-3-2-4-8-24;1-21-18-41(13-11-35-21)29-8-6-26(16-27(29)34)38-33-36-17-25-15-23(5-7-28-22(2)45-20-37-28)32(43)42(31(25)39-33)19-24-10-14-44-30(24)9-12-40(3)4;1-41-16-3-5-27(21-41)46-26-9-7-25(8-10-26)39-33-37-20-24-19-23(6-11-29-35-15-18-42(29)2)32(45)43(30(24)40-33)22-28-31(36-14-13-34-28)44-17-4-12-38-44;1-45(42,43)31-29(44-22-35-31)21-40-30-25(18-24(32(40)41)10-9-23-6-3-2-4-7-23)19-34-33(37-30)36-26-11-13-27(14-12-26)39-17-16-38-15-5-8-28(38)20-39;1-21-2-4-22(5-3-21)6-7-23-18-24-20-35-31(37-29(24)39(30(23)40)26-10-12-33-13-11-26)36-25-8-9-28(27(32)19-25)38-16-14-34-15-17-38;1-5-20-8-7-9-25(31)24(20)17-38-28-22(12-21(6-2)29(38)39)14-33-30(36-28)35-23-10-11-27(26(32)13-23)37-15-18(3)34-19(4)16-37;1-34-13-11-23(12-14-34)38-22-9-6-20(7-10-22)32-26-31-17-19-16-18(5-8-21-4-2-3-15-37-21)25(36)35(24(19)33-26)27(28,29)30/h3-4,7-8,13-17,19,21-22,27,33H,5-6,9-10,18,20,23-24H2,1-2H3,(H,38,39,40);2-12,17-18,20-21,23,39H,14-15,19,22H2,1H3,(H,40,42,43);6,8,10,14-17,20-21,35H,9,11-13,18-19H2,1-4H3,(H,36,38,39);4,7-10,12-15,17-20,27H,3,5,16,21-22H2,1-2H3,(H,37,39,40);11-14,18-19,22-23,28H,2-8,15-17,20-21H2,1H3,(H,34,36,37);2-5,8-13,18-20,34H,14-17H2,1H3,(H,35,36,37);2,7-14,18-19,34H,5,15-17H2,1,3-4H3,(H,33,35,36);6-7,9-10,16-17,21,23H,2-4,11-15H2,1H3,(H,31,32,33)/t;;;;;;18-,19+;
InChIKeyFIIGFXSMNQYVQQ-UMPPHHBISA-N
XLogP40.26
TPSA743.04 Ų
H-Bond Donors12
H-Bond Acceptors76
Rotatable Bonds48
Heavy Atoms346
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004798.17
LogP ≤ 540.26
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1076

Analyze 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-cyclohexylethynyl)-8-[(4-methylsulfonyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(4-methylphenyl)ethynyl]-8-pyridin-4-ylpyrido[2,3-d]pyrimidin-7-one;8-[(3-cyclopentylthiophen-2-yl)methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[2-[2-(dimethylamino)ethyl]thiophen-3-yl]methyl]-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[(2-ethyl-6-fluorophenyl)methyl]-6-ethynylpyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[2-(2-fluorophenoxy)ethynyl]-8-[(5-phenyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(3-pyrazol-1-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-[2-(oxan-2-yl)ethynyl]-8-(trifluoromethyl)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-cyclohexylethynyl)-8-[(4-methylsulfonyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(4-methylphenyl)ethynyl]-8-pyridin-4-ylpyrido[2,3-d]pyrimidin-7-one;8-[(3-cyclopentylthiophen-2-yl)methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[2-[2-(dimethylamino)ethyl]thiophen-3-yl]methyl]-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[(2-ethyl-6-fluorophenyl)methyl]-6-ethynylpyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[2-(2-fluorophenoxy)ethynyl]-8-[(5-phenyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(3-pyrazol-1-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-[2-(oxan-2-yl)ethynyl]-8-(trifluoromethyl)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-cyclohexylethynyl)-8-[(4-methylsulfonyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(4-methylphenyl)ethynyl]-8-pyridin-4-ylpyrido[2,3-d]pyrimidin-7-one;8-[(3-cyclopentylthiophen-2-yl)methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[2-[2-(dimethylamino)ethyl]thiophen-3-yl]methyl]-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[(2-ethyl-6-fluorophenyl)methyl]-6-ethynylpyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[2-(2-fluorophenoxy)ethynyl]-8-[(5-phenyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(3-pyrazol-1-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-[2-(oxan-2-yl)ethynyl]-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one (CID 158040807) is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-cyclohexylethynyl)-8-[(4-methylsulfonyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(4-methylphenyl)ethynyl]-8-pyridin-4-ylpyrido[2,3-d]pyrimidin-7-one;8-[(3-cyclopentylthiophen-2-yl)methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[2-[2-(dimethylamino)ethyl]thiophen-3-yl]methyl]-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[(2-ethyl-6-fluorophenyl)methyl]-6-ethynylpyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[2-(2-fluorophenoxy)ethynyl]-8-[(5-phenyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(3-pyrazol-1-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-[2-(oxan-2-yl)ethynyl]-8-(trifluoromethyl)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-cyclohexylethynyl)-8-[(4-methylsulfonyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(4-methylphenyl)ethynyl]-8-pyridin-4-ylpyrido[2,3-d]pyrimidin-7-one;8-[(3-cyclopentylthiophen-2-yl)methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[2-[2-(dimethylamino)ethyl]thiophen-3-yl]methyl]-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[(2-ethyl-6-fluorophenyl)methyl]-6-ethynylpyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[2-(2-fluorophenoxy)ethynyl]-8-[(5-phenyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(3-pyrazol-1-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-[2-(oxan-2-yl)ethynyl]-8-(trifluoromethyl)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-cyclohexylethynyl)-8-[(4-methylsulfonyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(4-methylphenyl)ethynyl]-8-pyridin-4-ylpyrido[2,3-d]pyrimidin-7-one;8-[(3-cyclopentylthiophen-2-yl)methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[2-[2-(dimethylamino)ethyl]thiophen-3-yl]methyl]-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[(2-ethyl-6-fluorophenyl)methyl]-6-ethynylpyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[2-(2-fluorophenoxy)ethynyl]-8-[(5-phenyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(3-pyrazol-1-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-[2-(oxan-2-yl)ethynyl]-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one is C#Cc1cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(Cc2c(F)cccc2CC)c1=O.CC1CNCCN1c1ccc(Nc2ncc3cc(C#COc4ccccc4F)c(=O)n(Cc4cnsc4-c4ccccc4)c3n2)cc1F.CN1CCC(Oc2ccc(Nc3ncc4cc(C#CC5CCCCO5)c(=O)n(C(F)(F)F)c4n3)cc2)CC1.CN1CCCC(Oc2ccc(Nc3ncc4cc(C#Cc5nccn5C)c(=O)n(Cc5nccnc5-n5cccn5)c4n3)cc2)C1.CS(=O)(=O)c1ncsc1Cn1c(=O)c(C#CC2CCCCC2)cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc21.Cc1ccc(C#Cc2cc3cnc(Nc4ccc(N5CCNCC5)c(Cl)c4)nc3n(-c3ccncc3)c2=O)cc1.Cc1ccccc1C#Cc1cc2cnc(Nc3ccc(C4CN(C)CCS4)cc3)nc2n(Cc2sccc2C2CCCC2)c1=O.Cc1scnc1C#Cc1cc2cnc(Nc3ccc(N4CCNC(C)C4)c(F)c3)nc2n(Cc2ccsc2CCN(C)C)c1=O.
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-cyclohexylethynyl)-8-[(4-methylsulfonyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(4-methylphenyl)ethynyl]-8-pyridin-4-ylpyrido[2,3-d]pyrimidin-7-one;8-[(3-cyclopentylthiophen-2-yl)methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[2-[2-(dimethylamino)ethyl]thiophen-3-yl]methyl]-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[(2-ethyl-6-fluorophenyl)methyl]-6-ethynylpyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[2-(2-fluorophenoxy)ethynyl]-8-[(5-phenyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(3-pyrazol-1-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-[2-(oxan-2-yl)ethynyl]-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is FIIGFXSMNQYVQQ-UMPPHHBISA-N. The full InChI is InChI=1S/C37H37N5OS2.C36H29F2N7O2S.C33H35FN8OS2.C33H31N11O2.C33H37N7O3S2.C31H26ClN7O.C30H30F2N6O.C27H28F3N5O3/c1-25-7-3-4-8-26(25)11-12-29-21-30-22-38-37(39-31-15-13-28(14-16-31)33-23-41(2)18-20-45-33)40-35(30)42(36(29)43)24-34-32(17-19-44-34)27-9-5-6-10-27;1-23-19-39-14-15-44(23)31-12-11-28(18-30(31)38)42-36-40-20-26-17-25(13-16-47-32-10-6-5-9-29(32)37)35(46)45(34(26)43-36)22-27-21-41-48-33(27)24-7-3-2-4-8-24;1-21-18-41(13-11-35-21)29-8-6-26(16-27(29)34)38-33-36-17-25-15-23(5-7-28-22(2)45-20-37-28)32(43)42(31(25)39-33)19-24-10-14-44-30(24)9-12-40(3)4;1-41-16-3-5-27(21-41)46-26-9-7-25(8-10-26)39-33-37-20-24-19-23(6-11-29-35-15-18-42(29)2)32(45)43(30(24)40-33)22-28-31(36-14-13-34-28)44-17-4-12-38-44;1-45(42,43)31-29(44-22-35-31)21-40-30-25(18-24(32(40)41)10-9-23-6-3-2-4-7-23)19-34-33(37-30)36-26-11-13-27(14-12-26)39-17-16-38-15-5-8-28(38)20-39;1-21-2-4-22(5-3-21)6-7-23-18-24-20-35-31(37-29(24)39(30(23)40)26-10-12-33-13-11-26)36-25-8-9-28(27(32)19-25)38-16-14-34-15-17-38;1-5-20-8-7-9-25(31)24(20)17-38-28-22(12-21(6-2)29(38)39)14-33-30(36-28)35-23-10-11-27(26(32)13-23)37-15-18(3)34-19(4)16-37;1-34-13-11-23(12-14-34)38-22-9-6-20(7-10-22)32-26-31-17-19-16-18(5-8-21-4-2-3-15-37-21)25(36)35(24(19)33-26)27(28,29)30/h3-4,7-8,13-17,19,21-22,27,33H,5-6,9-10,18,20,23-24H2,1-2H3,(H,38,39,40);2-12,17-18,20-21,23,39H,14-15,19,22H2,1H3,(H,40,42,43);6,8,10,14-17,20-21,35H,9,11-13,18-19H2,1-4H3,(H,36,38,39);4,7-10,12-15,17-20,27H,3,5,16,21-22H2,1-2H3,(H,37,39,40);11-14,18-19,22-23,28H,2-8,15-17,20-21H2,1H3,(H,34,36,37);2-5,8-13,18-20,34H,14-17H2,1H3,(H,35,36,37);2,7-14,18-19,34H,5,15-17H2,1,3-4H3,(H,33,35,36);6-7,9-10,16-17,21,23H,2-4,11-15H2,1H3,(H,31,32,33)/t;;;;;;18-,19+;.
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-cyclohexylethynyl)-8-[(4-methylsulfonyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(4-methylphenyl)ethynyl]-8-pyridin-4-ylpyrido[2,3-d]pyrimidin-7-one;8-[(3-cyclopentylthiophen-2-yl)methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[2-[2-(dimethylamino)ethyl]thiophen-3-yl]methyl]-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[(2-ethyl-6-fluorophenyl)methyl]-6-ethynylpyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[2-(2-fluorophenoxy)ethynyl]-8-[(5-phenyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(3-pyrazol-1-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-[2-(oxan-2-yl)ethynyl]-8-(trifluoromethyl)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-cyclohexylethynyl)-8-[(4-methylsulfonyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(4-methylphenyl)ethynyl]-8-pyridin-4-ylpyrido[2,3-d]pyrimidin-7-one;8-[(3-cyclopentylthiophen-2-yl)methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[2-[2-(dimethylamino)ethyl]thiophen-3-yl]methyl]-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[(2-ethyl-6-fluorophenyl)methyl]-6-ethynylpyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[2-(2-fluorophenoxy)ethynyl]-8-[(5-phenyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(3-pyrazol-1-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-[2-(oxan-2-yl)ethynyl]-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 4798.17 g/mol, XLogP of 40.26, 48 rotatable bonds, 12 hydrogen bond donors, and 76 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-cyclohexylethynyl)-8-[(4-methylsulfonyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(4-methylphenyl)ethynyl]-8-pyridin-4-ylpyrido[2,3-d]pyrimidin-7-one;8-[(3-cyclopentylthiophen-2-yl)methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[2-[2-(dimethylamino)ethyl]thiophen-3-yl]methyl]-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[(2-ethyl-6-fluorophenyl)methyl]-6-ethynylpyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[2-(2-fluorophenoxy)ethynyl]-8-[(5-phenyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(3-pyrazol-1-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-[2-(oxan-2-yl)ethynyl]-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158040807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).