2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(3-methylbut-1-ynyl)-8-[(5-methyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(cyclopenten-1-yl)ethynyl]-8-[[4-[2-(dimethylamino)ethyl]-1,3-thiazol-5-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-ethoxyethynyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-[(2-fluoro-6-phenylphenyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-8-[(2-ethylfuran-3-yl)methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-8-[(1-pyridin-4-ylpyrrol-2-yl)methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[2-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methyl-1,3-oxazol-5-yl)methyl]-6-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]-2-[4-(pyrrolidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-8-[(5-morpholin-4-ylsulfonyl-1,2-oxazol-4-yl)methyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(oxan-2-yl)ethynyl]-8-[[3-(oxan-4-yl)imidazol-4-yl]methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one

C320H329F5N72O20S5 — CID 159998957

IUPAC2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(3-methylbut-1-ynyl)-8-[(5-methyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(cyclopenten-1-yl)ethynyl]-8-[[4-[2-(dimethylamino)ethyl]-1,3-thiazol-5-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-ethoxyethynyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-[(2-fluoro-6-phenylphenyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-8-[(2-ethylfuran-3-yl)methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-8-[(1-pyridin-4-ylpyrrol-2-yl)methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[2-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methyl-1,3-oxazol-5-yl)methyl]-6-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]-2-[4-(pyrrolidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-8-[(5-morpholin-4-ylsulfonyl-1,2-oxazol-4-yl)methyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(oxan-2-yl)ethynyl]-8-[[3-(oxan-4-yl)imidazol-4-yl]methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCCOC#Cc1cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(C2CCCC2)c1=O.CCc1occc1Cn1c(=O)c(C#CN(CC)CC)cc2cnc(Nc3ccc(C4CCCNC4)cc3)nc21.CN(C)C(=O)C#Cc1cc2cnc(Nc3ccc(C4=CCNCC4)cc3)nc2n(Cc2cccn2-c2ccncc2)c1=O.CN(C)CCc1ncsc1Cn1c(=O)c(C#CC2=CCCC2)cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc21.CN1CCC(c2ccc(Nc3ncc4cc(C#Cc5nccn5C)c(=O)n(Cc5ccnn5-c5nccs5)c4n3)cc2)C1.Cc1ccccc1C#Cc1cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(Cc2cnoc2S(=O)(=O)N2CCOCC2)c1=O.Cc1ncoc1Cn1c(=O)c(C#Cc2ncsc2C)cc2cnc(Nc3ccc(CC4CCNC4)cc3)nc21.Cc1sncc1Cn1c(=O)c(C#CC(C)C)cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc21.O=c1c(C#CC2CCCC2)cc2cnc(Nc3ccc(C4CCNC4)cc3)nc2n1Cc1c(F)cccc1-c1ccccc1.O=c1c(C#CC2CCCCO2)cc2cnc(Nc3ccc(C4CCCNC4)cc3)nc2n1Cc1cncn1C1CCOCC1
InChIInChI=1S/C37H34FN5O.C34H34N8O5S.C34H39N7O3.C33H35F3N8OS.C33H30N8O2.C31H28N10OS.C31H36N6O2.C30H33N7OS.C29H27N7O2S.C28H33FN6O2/c38-34-12-6-11-32(27-9-2-1-3-10-27)33(34)24-43-35-30(21-28(36(43)44)14-13-25-7-4-5-8-25)23-40-37(42-35)41-31-17-15-26(16-18-31)29-19-20-39-22-29;1-24-4-2-3-5-25(24)6-7-26-20-27-21-36-34(38-29-8-10-30(11-9-29)40-14-12-35-13-15-40)39-31(27)42(32(26)43)23-28-22-37-47-33(28)48(44,45)41-16-18-46-19-17-41;42-33-25(8-11-31-5-1-2-15-44-31)18-27-20-37-34(38-28-9-6-24(7-10-28)26-4-3-14-35-19-26)39-32(27)40(33)22-30-21-36-23-41(30)29-12-16-43-17-13-29;1-42(2)14-11-27-29(46-21-39-27)20-44-30-24(17-23(31(44)45)8-7-22-5-3-4-6-22)19-38-32(41-30)40-25-9-10-28(26(18-25)33(34,35)36)43-15-12-37-13-16-43;1-39(2)30(42)10-7-25-20-26-21-36-33(37-27-8-5-23(6-9-27)24-11-15-34-16-12-24)38-31(26)41(32(25)43)22-29-4-3-19-40(29)28-13-17-35-18-14-28;1-38-14-10-23(19-38)21-3-6-25(7-4-21)36-30-34-18-24-17-22(5-8-27-32-12-15-39(27)2)29(42)40(28(24)37-30)20-26-9-11-35-41(26)31-33-13-16-43-31;1-4-28-25(14-17-39-28)21-37-29-26(18-23(30(37)38)13-16-36(5-2)6-3)20-33-31(35-29)34-27-11-9-22(10-12-27)24-8-7-15-32-19-24;1-20(2)6-7-22-15-23-16-31-30(34-28(23)37(29(22)38)18-24-17-32-39-21(24)3)33-25-8-10-26(11-9-25)36-14-13-35-12-4-5-27(35)19-36;1-18-26(38-16-32-18)15-36-27-23(12-22(28(36)37)5-8-25-19(2)39-17-33-25)14-31-29(35-27)34-24-6-3-20(4-7-24)11-21-9-10-30-13-21;1-4-37-12-11-20-13-21-15-30-28(33-26(21)35(27(20)36)23-7-5-6-8-23)32-22-9-10-25(24(29)14-22)34-16-18(2)31-19(3)17-34/h1-3,6,9-12,15-18,21,23,25,29,39H,4-5,7-8,19-20,22,24H2,(H,40,41,42);2-5,8-11,20-22,35H,12-19,23H2,1H3,(H,36,38,39);6-7,9-10,18,20-21,23,26,29,31,35H,1-5,12-17,19,22H2,(H,37,38,39);5,9-10,17-19,21,37H,3-4,6,11-16,20H2,1-2H3,(H,38,40,41);3-6,8-9,11,13-14,17-21,34H,12,15-16,22H2,1-2H3,(H,36,37,38);3-4,6-7,9,11-13,15-18,23H,10,14,19-20H2,1-2H3,(H,34,36,37);9-12,14,17-18,20,24,32H,4-8,15,19,21H2,1-3H3,(H,33,34,35);8-11,15-17,20,27H,4-5,12-14,18-19H2,1-3H3,(H,31,33,34);3-4,6-7,12,14,16-17,21,30H,9-11,13,15H2,1-2H3,(H,31,34,35);9-10,13-15,18-19,23,31H,4-8,16-17H2,1-3H3,(H,30,32,33)/t;;;;;;;;;18-,19+
InChIKeyOHXLONPRTXYMJW-VZPODIAVSA-N
MW5758.96 g/mol
LogP44.65
Rot. Bonds63

About 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(3-methylbut-1-ynyl)-8-[(5-methyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(cyclopenten-1-yl)ethynyl]-8-[[4-[2-(dimethylamino)ethyl]-1,3-thiazol-5-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-ethoxyethynyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-[(2-fluoro-6-phenylphenyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-8-[(2-ethylfuran-3-yl)methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-8-[(1-pyridin-4-ylpyrrol-2-yl)methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[2-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methyl-1,3-oxazol-5-yl)methyl]-6-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]-2-[4-(pyrrolidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-8-[(5-morpholin-4-ylsulfonyl-1,2-oxazol-4-yl)methyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(oxan-2-yl)ethynyl]-8-[[3-(oxan-4-yl)imidazol-4-yl]methyl]-2-(4-piperidin-3-ylanilino)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-(3-methylbut-1-ynyl)-8-[(5-methyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(cyclopenten-1-yl)ethynyl]-8-[[4-[2-(dimethylamino)ethyl]-1,3-thiazol-5-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-ethoxyethynyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-[(2-fluoro-6-phenylphenyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-8-[(2-ethylfuran-3-yl)methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-8-[(1-pyridin-4-ylpyrrol-2-yl)methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[2-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methyl-1,3-oxazol-5-yl)methyl]-6-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]-2-[4-(pyrrolidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-8-[(5-morpholin-4-ylsulfonyl-1,2-oxazol-4-yl)methyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(oxan-2-yl)ethynyl]-8-[[3-(oxan-4-yl)imidazol-4-yl]methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 159998957) has the molecular formula C320H329F5N72O20S5 and a molecular weight of 5758.96 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-(3-methylbut-1-ynyl)-8-[(5-methyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(cyclopenten-1-yl)ethynyl]-8-[[4-[2-(dimethylamino)ethyl]-1,3-thiazol-5-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-ethoxyethynyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-[(2-fluoro-6-phenylphenyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-8-[(2-ethylfuran-3-yl)methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-8-[(1-pyridin-4-ylpyrrol-2-yl)methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[2-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methyl-1,3-oxazol-5-yl)methyl]-6-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]-2-[4-(pyrrolidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-8-[(5-morpholin-4-ylsulfonyl-1,2-oxazol-4-yl)methyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(oxan-2-yl)ethynyl]-8-[[3-(oxan-4-yl)imidazol-4-yl]methyl]-2-(4-piperidin-3-ylanilino)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-(3-methylbut-1-ynyl)-8-[(5-methyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(cyclopenten-1-yl)ethynyl]-8-[[4-[2-(dimethylamino)ethyl]-1,3-thiazol-5-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-ethoxyethynyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-[(2-fluoro-6-phenylphenyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-8-[(2-ethylfuran-3-yl)methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-8-[(1-pyridin-4-ylpyrrol-2-yl)methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[2-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methyl-1,3-oxazol-5-yl)methyl]-6-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]-2-[4-(pyrrolidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-8-[(5-morpholin-4-ylsulfonyl-1,2-oxazol-4-yl)methyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(oxan-2-yl)ethynyl]-8-[[3-(oxan-4-yl)imidazol-4-yl]methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID159998957
Molecular FormulaC320H329F5N72O20S5
Molecular Weight5758.96 g/mol
Exact Mass5754.55
IUPAC Name2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(3-methylbut-1-ynyl)-8-[(5-methyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(cyclopenten-1-yl)ethynyl]-8-[[4-[2-(dimethylamino)ethyl]-1,3-thiazol-5-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-ethoxyethynyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-[(2-fluoro-6-phenylphenyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-8-[(2-ethylfuran-3-yl)methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-8-[(1-pyridin-4-ylpyrrol-2-yl)methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[2-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methyl-1,3-oxazol-5-yl)methyl]-6-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]-2-[4-(pyrrolidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-8-[(5-morpholin-4-ylsulfonyl-1,2-oxazol-4-yl)methyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(oxan-2-yl)ethynyl]-8-[[3-(oxan-4-yl)imidazol-4-yl]methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCCOC#Cc1cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(C2CCCC2)c1=O.CCc1occc1Cn1c(=O)c(C#CN(CC)CC)cc2cnc(Nc3ccc(C4CCCNC4)cc3)nc21.CN(C)C(=O)C#Cc1cc2cnc(Nc3ccc(C4=CCNCC4)cc3)nc2n(Cc2cccn2-c2ccncc2)c1=O.CN(C)CCc1ncsc1Cn1c(=O)c(C#CC2=CCCC2)cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc21.CN1CCC(c2ccc(Nc3ncc4cc(C#Cc5nccn5C)c(=O)n(Cc5ccnn5-c5nccs5)c4n3)cc2)C1.Cc1ccccc1C#Cc1cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(Cc2cnoc2S(=O)(=O)N2CCOCC2)c1=O.Cc1ncoc1Cn1c(=O)c(C#Cc2ncsc2C)cc2cnc(Nc3ccc(CC4CCNC4)cc3)nc21.Cc1sncc1Cn1c(=O)c(C#CC(C)C)cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc21.O=c1c(C#CC2CCCC2)cc2cnc(Nc3ccc(C4CCNC4)cc3)nc2n1Cc1c(F)cccc1-c1ccccc1.O=c1c(C#CC2CCCCO2)cc2cnc(Nc3ccc(C4CCCNC4)cc3)nc2n1Cc1cncn1C1CCOCC1
InChIInChI=1S/C37H34FN5O.C34H34N8O5S.C34H39N7O3.C33H35F3N8OS.C33H30N8O2.C31H28N10OS.C31H36N6O2.C30H33N7OS.C29H27N7O2S.C28H33FN6O2/c38-34-12-6-11-32(27-9-2-1-3-10-27)33(34)24-43-35-30(21-28(36(43)44)14-13-25-7-4-5-8-25)23-40-37(42-35)41-31-17-15-26(16-18-31)29-19-20-39-22-29;1-24-4-2-3-5-25(24)6-7-26-20-27-21-36-34(38-29-8-10-30(11-9-29)40-14-12-35-13-15-40)39-31(27)42(32(26)43)23-28-22-37-47-33(28)48(44,45)41-16-18-46-19-17-41;42-33-25(8-11-31-5-1-2-15-44-31)18-27-20-37-34(38-28-9-6-24(7-10-28)26-4-3-14-35-19-26)39-32(27)40(33)22-30-21-36-23-41(30)29-12-16-43-17-13-29;1-42(2)14-11-27-29(46-21-39-27)20-44-30-24(17-23(31(44)45)8-7-22-5-3-4-6-22)19-38-32(41-30)40-25-9-10-28(26(18-25)33(34,35)36)43-15-12-37-13-16-43;1-39(2)30(42)10-7-25-20-26-21-36-33(37-27-8-5-23(6-9-27)24-11-15-34-16-12-24)38-31(26)41(32(25)43)22-29-4-3-19-40(29)28-13-17-35-18-14-28;1-38-14-10-23(19-38)21-3-6-25(7-4-21)36-30-34-18-24-17-22(5-8-27-32-12-15-39(27)2)29(42)40(28(24)37-30)20-26-9-11-35-41(26)31-33-13-16-43-31;1-4-28-25(14-17-39-28)21-37-29-26(18-23(30(37)38)13-16-36(5-2)6-3)20-33-31(35-29)34-27-11-9-22(10-12-27)24-8-7-15-32-19-24;1-20(2)6-7-22-15-23-16-31-30(34-28(23)37(29(22)38)18-24-17-32-39-21(24)3)33-25-8-10-26(11-9-25)36-14-13-35-12-4-5-27(35)19-36;1-18-26(38-16-32-18)15-36-27-23(12-22(28(36)37)5-8-25-19(2)39-17-33-25)14-31-29(35-27)34-24-6-3-20(4-7-24)11-21-9-10-30-13-21;1-4-37-12-11-20-13-21-15-30-28(33-26(21)35(27(20)36)23-7-5-6-8-23)32-22-9-10-25(24(29)14-22)34-16-18(2)31-19(3)17-34/h1-3,6,9-12,15-18,21,23,25,29,39H,4-5,7-8,19-20,22,24H2,(H,40,41,42);2-5,8-11,20-22,35H,12-19,23H2,1H3,(H,36,38,39);6-7,9-10,18,20-21,23,26,29,31,35H,1-5,12-17,19,22H2,(H,37,38,39);5,9-10,17-19,21,37H,3-4,6,11-16,20H2,1-2H3,(H,38,40,41);3-6,8-9,11,13-14,17-21,34H,12,15-16,22H2,1-2H3,(H,36,37,38);3-4,6-7,9,11-13,15-18,23H,10,14,19-20H2,1-2H3,(H,34,36,37);9-12,14,17-18,20,24,32H,4-8,15,19,21H2,1-3H3,(H,33,34,35);8-11,15-17,20,27H,4-5,12-14,18-19H2,1-3H3,(H,31,33,34);3-4,6-7,12,14,16-17,21,30H,9-11,13,15H2,1-2H3,(H,31,34,35);9-10,13-15,18-19,23,31H,4-8,16-17H2,1-3H3,(H,30,32,33)/t;;;;;;;;;18-,19+
InChIKeyOHXLONPRTXYMJW-VZPODIAVSA-N
XLogP44.65
TPSA1002.91 Ų
H-Bond Donors18
H-Bond Acceptors94
Rotatable Bonds63
Heavy Atoms422
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005758.96
LogP ≤ 544.65
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1094

Analyze 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(3-methylbut-1-ynyl)-8-[(5-methyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(cyclopenten-1-yl)ethynyl]-8-[[4-[2-(dimethylamino)ethyl]-1,3-thiazol-5-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-ethoxyethynyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-[(2-fluoro-6-phenylphenyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-8-[(2-ethylfuran-3-yl)methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-8-[(1-pyridin-4-ylpyrrol-2-yl)methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[2-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methyl-1,3-oxazol-5-yl)methyl]-6-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]-2-[4-(pyrrolidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-8-[(5-morpholin-4-ylsulfonyl-1,2-oxazol-4-yl)methyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(oxan-2-yl)ethynyl]-8-[[3-(oxan-4-yl)imidazol-4-yl]methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(3-methylbut-1-ynyl)-8-[(5-methyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(cyclopenten-1-yl)ethynyl]-8-[[4-[2-(dimethylamino)ethyl]-1,3-thiazol-5-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-ethoxyethynyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-[(2-fluoro-6-phenylphenyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-8-[(2-ethylfuran-3-yl)methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-8-[(1-pyridin-4-ylpyrrol-2-yl)methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[2-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methyl-1,3-oxazol-5-yl)methyl]-6-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]-2-[4-(pyrrolidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-8-[(5-morpholin-4-ylsulfonyl-1,2-oxazol-4-yl)methyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(oxan-2-yl)ethynyl]-8-[[3-(oxan-4-yl)imidazol-4-yl]methyl]-2-(4-piperidin-3-ylanilino)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-(3-methylbut-1-ynyl)-8-[(5-methyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(cyclopenten-1-yl)ethynyl]-8-[[4-[2-(dimethylamino)ethyl]-1,3-thiazol-5-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-ethoxyethynyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-[(2-fluoro-6-phenylphenyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-8-[(2-ethylfuran-3-yl)methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-8-[(1-pyridin-4-ylpyrrol-2-yl)methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[2-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methyl-1,3-oxazol-5-yl)methyl]-6-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]-2-[4-(pyrrolidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-8-[(5-morpholin-4-ylsulfonyl-1,2-oxazol-4-yl)methyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(oxan-2-yl)ethynyl]-8-[[3-(oxan-4-yl)imidazol-4-yl]methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one (CID 159998957) is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(3-methylbut-1-ynyl)-8-[(5-methyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(cyclopenten-1-yl)ethynyl]-8-[[4-[2-(dimethylamino)ethyl]-1,3-thiazol-5-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-ethoxyethynyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-[(2-fluoro-6-phenylphenyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-8-[(2-ethylfuran-3-yl)methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-8-[(1-pyridin-4-ylpyrrol-2-yl)methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[2-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methyl-1,3-oxazol-5-yl)methyl]-6-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]-2-[4-(pyrrolidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-8-[(5-morpholin-4-ylsulfonyl-1,2-oxazol-4-yl)methyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(oxan-2-yl)ethynyl]-8-[[3-(oxan-4-yl)imidazol-4-yl]methyl]-2-(4-piperidin-3-ylanilino)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-(3-methylbut-1-ynyl)-8-[(5-methyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(cyclopenten-1-yl)ethynyl]-8-[[4-[2-(dimethylamino)ethyl]-1,3-thiazol-5-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-ethoxyethynyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-[(2-fluoro-6-phenylphenyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-8-[(2-ethylfuran-3-yl)methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-8-[(1-pyridin-4-ylpyrrol-2-yl)methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[2-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methyl-1,3-oxazol-5-yl)methyl]-6-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]-2-[4-(pyrrolidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-8-[(5-morpholin-4-ylsulfonyl-1,2-oxazol-4-yl)methyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(oxan-2-yl)ethynyl]-8-[[3-(oxan-4-yl)imidazol-4-yl]methyl]-2-(4-piperidin-3-ylanilino)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-(3-methylbut-1-ynyl)-8-[(5-methyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(cyclopenten-1-yl)ethynyl]-8-[[4-[2-(dimethylamino)ethyl]-1,3-thiazol-5-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-ethoxyethynyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-[(2-fluoro-6-phenylphenyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-8-[(2-ethylfuran-3-yl)methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-8-[(1-pyridin-4-ylpyrrol-2-yl)methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[2-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methyl-1,3-oxazol-5-yl)methyl]-6-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]-2-[4-(pyrrolidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-8-[(5-morpholin-4-ylsulfonyl-1,2-oxazol-4-yl)methyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(oxan-2-yl)ethynyl]-8-[[3-(oxan-4-yl)imidazol-4-yl]methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one is CCOC#Cc1cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(C2CCCC2)c1=O.CCc1occc1Cn1c(=O)c(C#CN(CC)CC)cc2cnc(Nc3ccc(C4CCCNC4)cc3)nc21.CN(C)C(=O)C#Cc1cc2cnc(Nc3ccc(C4=CCNCC4)cc3)nc2n(Cc2cccn2-c2ccncc2)c1=O.CN(C)CCc1ncsc1Cn1c(=O)c(C#CC2=CCCC2)cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc21.CN1CCC(c2ccc(Nc3ncc4cc(C#Cc5nccn5C)c(=O)n(Cc5ccnn5-c5nccs5)c4n3)cc2)C1.Cc1ccccc1C#Cc1cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(Cc2cnoc2S(=O)(=O)N2CCOCC2)c1=O.Cc1ncoc1Cn1c(=O)c(C#Cc2ncsc2C)cc2cnc(Nc3ccc(CC4CCNC4)cc3)nc21.Cc1sncc1Cn1c(=O)c(C#CC(C)C)cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc21.O=c1c(C#CC2CCCC2)cc2cnc(Nc3ccc(C4CCNC4)cc3)nc2n1Cc1c(F)cccc1-c1ccccc1.O=c1c(C#CC2CCCCO2)cc2cnc(Nc3ccc(C4CCCNC4)cc3)nc2n1Cc1cncn1C1CCOCC1.
What is the InChIKey of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(3-methylbut-1-ynyl)-8-[(5-methyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(cyclopenten-1-yl)ethynyl]-8-[[4-[2-(dimethylamino)ethyl]-1,3-thiazol-5-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-ethoxyethynyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-[(2-fluoro-6-phenylphenyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-8-[(2-ethylfuran-3-yl)methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-8-[(1-pyridin-4-ylpyrrol-2-yl)methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[2-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methyl-1,3-oxazol-5-yl)methyl]-6-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]-2-[4-(pyrrolidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-8-[(5-morpholin-4-ylsulfonyl-1,2-oxazol-4-yl)methyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(oxan-2-yl)ethynyl]-8-[[3-(oxan-4-yl)imidazol-4-yl]methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is OHXLONPRTXYMJW-VZPODIAVSA-N. The full InChI is InChI=1S/C37H34FN5O.C34H34N8O5S.C34H39N7O3.C33H35F3N8OS.C33H30N8O2.C31H28N10OS.C31H36N6O2.C30H33N7OS.C29H27N7O2S.C28H33FN6O2/c38-34-12-6-11-32(27-9-2-1-3-10-27)33(34)24-43-35-30(21-28(36(43)44)14-13-25-7-4-5-8-25)23-40-37(42-35)41-31-17-15-26(16-18-31)29-19-20-39-22-29;1-24-4-2-3-5-25(24)6-7-26-20-27-21-36-34(38-29-8-10-30(11-9-29)40-14-12-35-13-15-40)39-31(27)42(32(26)43)23-28-22-37-47-33(28)48(44,45)41-16-18-46-19-17-41;42-33-25(8-11-31-5-1-2-15-44-31)18-27-20-37-34(38-28-9-6-24(7-10-28)26-4-3-14-35-19-26)39-32(27)40(33)22-30-21-36-23-41(30)29-12-16-43-17-13-29;1-42(2)14-11-27-29(46-21-39-27)20-44-30-24(17-23(31(44)45)8-7-22-5-3-4-6-22)19-38-32(41-30)40-25-9-10-28(26(18-25)33(34,35)36)43-15-12-37-13-16-43;1-39(2)30(42)10-7-25-20-26-21-36-33(37-27-8-5-23(6-9-27)24-11-15-34-16-12-24)38-31(26)41(32(25)43)22-29-4-3-19-40(29)28-13-17-35-18-14-28;1-38-14-10-23(19-38)21-3-6-25(7-4-21)36-30-34-18-24-17-22(5-8-27-32-12-15-39(27)2)29(42)40(28(24)37-30)20-26-9-11-35-41(26)31-33-13-16-43-31;1-4-28-25(14-17-39-28)21-37-29-26(18-23(30(37)38)13-16-36(5-2)6-3)20-33-31(35-29)34-27-11-9-22(10-12-27)24-8-7-15-32-19-24;1-20(2)6-7-22-15-23-16-31-30(34-28(23)37(29(22)38)18-24-17-32-39-21(24)3)33-25-8-10-26(11-9-25)36-14-13-35-12-4-5-27(35)19-36;1-18-26(38-16-32-18)15-36-27-23(12-22(28(36)37)5-8-25-19(2)39-17-33-25)14-31-29(35-27)34-24-6-3-20(4-7-24)11-21-9-10-30-13-21;1-4-37-12-11-20-13-21-15-30-28(33-26(21)35(27(20)36)23-7-5-6-8-23)32-22-9-10-25(24(29)14-22)34-16-18(2)31-19(3)17-34/h1-3,6,9-12,15-18,21,23,25,29,39H,4-5,7-8,19-20,22,24H2,(H,40,41,42);2-5,8-11,20-22,35H,12-19,23H2,1H3,(H,36,38,39);6-7,9-10,18,20-21,23,26,29,31,35H,1-5,12-17,19,22H2,(H,37,38,39);5,9-10,17-19,21,37H,3-4,6,11-16,20H2,1-2H3,(H,38,40,41);3-6,8-9,11,13-14,17-21,34H,12,15-16,22H2,1-2H3,(H,36,37,38);3-4,6-7,9,11-13,15-18,23H,10,14,19-20H2,1-2H3,(H,34,36,37);9-12,14,17-18,20,24,32H,4-8,15,19,21H2,1-3H3,(H,33,34,35);8-11,15-17,20,27H,4-5,12-14,18-19H2,1-3H3,(H,31,33,34);3-4,6-7,12,14,16-17,21,30H,9-11,13,15H2,1-2H3,(H,31,34,35);9-10,13-15,18-19,23,31H,4-8,16-17H2,1-3H3,(H,30,32,33)/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-(3-methylbut-1-ynyl)-8-[(5-methyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(cyclopenten-1-yl)ethynyl]-8-[[4-[2-(dimethylamino)ethyl]-1,3-thiazol-5-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-ethoxyethynyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-[(2-fluoro-6-phenylphenyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-8-[(2-ethylfuran-3-yl)methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-8-[(1-pyridin-4-ylpyrrol-2-yl)methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[2-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methyl-1,3-oxazol-5-yl)methyl]-6-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]-2-[4-(pyrrolidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-8-[(5-morpholin-4-ylsulfonyl-1,2-oxazol-4-yl)methyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(oxan-2-yl)ethynyl]-8-[[3-(oxan-4-yl)imidazol-4-yl]methyl]-2-(4-piperidin-3-ylanilino)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-(3-methylbut-1-ynyl)-8-[(5-methyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(cyclopenten-1-yl)ethynyl]-8-[[4-[2-(dimethylamino)ethyl]-1,3-thiazol-5-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-ethoxyethynyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-[(2-fluoro-6-phenylphenyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-8-[(2-ethylfuran-3-yl)methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-8-[(1-pyridin-4-ylpyrrol-2-yl)methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[2-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methyl-1,3-oxazol-5-yl)methyl]-6-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]-2-[4-(pyrrolidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-8-[(5-morpholin-4-ylsulfonyl-1,2-oxazol-4-yl)methyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(oxan-2-yl)ethynyl]-8-[[3-(oxan-4-yl)imidazol-4-yl]methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 5758.96 g/mol, XLogP of 44.65, 63 rotatable bonds, 18 hydrogen bond donors, and 94 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-(3-methylbut-1-ynyl)-8-[(5-methyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(cyclopenten-1-yl)ethynyl]-8-[[4-[2-(dimethylamino)ethyl]-1,3-thiazol-5-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-ethoxyethynyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-[(2-fluoro-6-phenylphenyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-8-[(2-ethylfuran-3-yl)methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-8-[(1-pyridin-4-ylpyrrol-2-yl)methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[2-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methyl-1,3-oxazol-5-yl)methyl]-6-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]-2-[4-(pyrrolidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-8-[(5-morpholin-4-ylsulfonyl-1,2-oxazol-4-yl)methyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(oxan-2-yl)ethynyl]-8-[[3-(oxan-4-yl)imidazol-4-yl]methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159998957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).