664
概要
| 表記: | 1-METHYL-2-(2-{[5-(4-METHYLPIPERAZIN-1-YL)-2-(TRIFLUOROMETHOXY)PHENYL]AMINO}PYRIMIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE |
| 組成式: | C24 H26 F3 N7 O2 |
| 電荷: | 0 |
| 化学式量: | 501.504 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | 1-methyl-2-(2-{[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]amino}pyrimidin-4-yl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one |
| OpenEye OEToolkits | 1.9.2 | 1-methyl-2-[2-[[5-(4-methylpiperazin-1-yl)-2-(trifluoromethyloxy)phenyl]amino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | O=C2c1cc(n(c1CCN2)C)c3nc(ncc3)Nc5cc(N4CCN(C)CC4)ccc5OC(F)(F)F |
| InChI | InChI | 1.03 | InChI=1S/C24H26F3N7O2/c1-32-9-11-34(12-10-32)15-3-4-21(36-24(25,26)27)18(13-15)31-23-29-7-5-17(30-23)20-14-16-19(33(20)2)6-8-28-22(16)35/h3-5,7,13-14H,6,8-12H2,1-2H3,(H,28,35)(H,29,30,31) |
| InChIKey | InChI | 1.03 | CYXABCVHENZAID-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCN(CC1)c2ccc(OC(F)(F)F)c(Nc3nccc(n3)c4cc5C(=O)NCCc5n4C)c2 |
| SMILES | CACTVS | 3.385 | CN1CCN(CC1)c2ccc(OC(F)(F)F)c(Nc3nccc(n3)c4cc5C(=O)NCCc5n4C)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cn1c(cc2c1CCNC2=O)c3ccnc(n3)Nc4cc(ccc4OC(F)(F)F)N5CCN(CC5)C |
| SMILES | OpenEye OEToolkits | 1.9.2 | Cn1c(cc2c1CCNC2=O)c3ccnc(n3)Nc4cc(ccc4OC(F)(F)F)N5CCN(CC5)C |
