C132H130F5N25O5S — CID 159196133
6-(2-cyclohexylethynyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-ethynyl-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(3-fluorophenyl)ethynyl]-8-[[3-(2-methoxyethyl)phenyl]methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(4-methylphenyl)ethynyl]-8-[(4-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 159196133) has the molecular formula C132H130F5N25O5S and a molecular weight of 2273.72 g/mol. Its IUPAC name is 6-(2-cyclohexylethynyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-ethynyl-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(3-fluorophenyl)ethynyl]-8-[[3-(2-methoxyethyl)phenyl]methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(4-methylphenyl)ethynyl]-8-[(4-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one.
| Compound Name | 6-(2-cyclohexylethynyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-ethynyl-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(3-fluorophenyl)ethynyl]-8-[[3-(2-methoxyethyl)phenyl]methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(4-methylphenyl)ethynyl]-8-[(4-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one |
|---|---|
| PubChem CID | 159196133 |
| Molecular Formula | C132H130F5N25O5S |
| Molecular Weight | 2273.72 g/mol |
| Exact Mass | 2272.03 |
| IUPAC Name | 6-(2-cyclohexylethynyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-ethynyl-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(3-fluorophenyl)ethynyl]-8-[[3-(2-methoxyethyl)phenyl]methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(4-methylphenyl)ethynyl]-8-[(4-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one |
| SMILES | C#Cc1cc2cnc(Nc3ccc(NC4CCCN(C)C4)cc3)nc2n(C2CCCC2)c1=O.CN(c1ccc(Nc2ncc3cc(C#CC4CCCCC4)c(=O)n(Cc4ccccc4C(F)(F)F)c3n2)cc1)C1CCNCC1.COCCc1cccc(Cn2c(=O)c(C#Cc3cccc(F)c3)cc3cnc(Nc4ccc(C5CNCCS5)cc4)nc32)c1.Cc1ccc(C#Cc2cc3cnc(Nc4ccc(N5CCNCC5)c(F)c4)nc3n(Cc3ccc(-n4cccn4)cc3)c2=O)cc1 |
| InChI | InChI=1S/C36H31FN8O.C35H37F3N6O.C35H32FN5O2S.C26H30N6O/c1-25-3-5-26(6-4-25)7-10-28-21-29-23-39-36(41-30-11-14-33(32(37)22-30)43-19-16-38-17-20-43)42-34(29)44(35(28)46)24-27-8-12-31(13-9-27)45-18-2-15-40-45;1-43(30-17-19-39-20-18-30)29-15-13-28(14-16-29)41-34-40-22-27-21-25(12-11-24-7-3-2-4-8-24)33(45)44(32(27)42-34)23-26-9-5-6-10-31(26)35(36,37)38;1-43-16-14-25-4-2-6-26(18-25)23-41-33-29(20-28(34(41)42)9-8-24-5-3-7-30(36)19-24)21-38-35(40-33)39-31-12-10-27(11-13-31)32-22-37-15-17-44-32;1-3-18-15-19-16-27-26(30-24(19)32(25(18)33)23-8-4-5-9-23)29-21-12-10-20(11-13-21)28-22-7-6-14-31(2)17-22/h2-6,8-9,11-15,18,21-23,38H,16-17,19-20,24H2,1H3,(H,39,41,42);5-6,9-10,13-16,21-22,24,30,39H,2-4,7-8,17-20,23H2,1H3,(H,40,41,42);2-7,10-13,18-21,32,37H,14-17,22-23H2,1H3,(H,38,39,40);1,10-13,15-16,22-23,28H,4-9,14,17H2,2H3,(H,27,29,30) |
| InChIKey | KORKYGOISBVBSK-UHFFFAOYSA-N |
| XLogP | 21.57 |
| TPSA | 324.13 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 168 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2273.72 |
| LogP ≤ 5 | 21.57 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 31 |
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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