QPC
概要
| 表記: | 4-[(4-{2-[(2,2-dimethylpropyl)amino]-2-oxoethyl}phenyl)amino]-2-phenylpyrimidine-5-carboxamide |
| 組成式: | C24 H27 N5 O2 |
| 電荷: | 0 |
| 化学式量: | 417.503 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 | 4-[(4-{2-[(2,2-dimethylpropyl)amino]-2-oxoethyl}phenyl)amino]-2-phenylpyrimidine-5-carboxamide |
| OpenEye OEToolkits | 1.7.6 | 4-[[4-[2-(2,2-dimethylpropylamino)-2-oxidanylidene-ethyl]phenyl]amino]-2-phenyl-pyrimidine-5-carboxamide |
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=C(NCC(C)(C)C)Cc1ccc(cc1)Nc2nc(ncc2C(=O)N)c3ccccc3 |
| InChI | InChI | 1.03 | InChI=1S/C24H27N5O2/c1-24(2,3)15-27-20(30)13-16-9-11-18(12-10-16)28-23-19(21(25)31)14-26-22(29-23)17-7-5-4-6-8-17/h4-12,14H,13,15H2,1-3H3,(H2,25,31)(H,27,30)(H,26,28,29) |
| InChIKey | InChI | 1.03 | FTPBVAQEKZTHST-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)CNC(=O)Cc1ccc(Nc2nc(ncc2C(N)=O)c3ccccc3)cc1 |
| SMILES | CACTVS | 3.385 | CC(C)(C)CNC(=O)Cc1ccc(Nc2nc(ncc2C(N)=O)c3ccccc3)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)(C)CNC(=O)Cc1ccc(cc1)Nc2c(cnc(n2)c3ccccc3)C(=O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)(C)CNC(=O)Cc1ccc(cc1)Nc2c(cnc(n2)c3ccccc3)C(=O)N |
