8M1
概要
| 表記: | N-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]-N-{trans-4-[(quinazolin-2-yl)amino]cyclohexyl}acetamide |
| 組成式: | C26 H28 N6 O |
| 電荷: | 0 |
| 化学式量: | 440.54 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 | N-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]-N-{trans-4-[(quinazolin-2-yl)amino]cyclohexyl}acetamide |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[4-(1-methylpyrazol-4-yl)phenyl]-~{N}-[4-(quinazolin-2-ylamino)cyclohexyl]ethanamide |
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 | C3(CCC(Nc2ncc1ccccc1n2)CC3)N(c4ccc(cc4)c5cnn(C)c5)C(C)=O |
| InChI | InChI | 1.03 | InChI=1S/C26H28N6O/c1-18(33)32(23-11-7-19(8-12-23)21-16-28-31(2)17-21)24-13-9-22(10-14-24)29-26-27-15-20-5-3-4-6-25(20)30-26/h3-8,11-12,15-17,22,24H,9-10,13-14H2,1-2H3,(H,27,29,30)/t22-,24- |
| InChIKey | InChI | 1.03 | FNRJTMUROZAOIB-HCGLCNNCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1cc(cn1)c2ccc(cc2)N([C@@H]3CC[C@H](CC3)Nc4ncc5ccccc5n4)C(C)=O |
| SMILES | CACTVS | 3.385 | Cn1cc(cn1)c2ccc(cc2)N([CH]3CC[CH](CC3)Nc4ncc5ccccc5n4)C(C)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(=O)N(c1ccc(cc1)c2cnn(c2)C)C3CCC(CC3)Nc4ncc5ccccc5n4 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(=O)N(c1ccc(cc1)c2cnn(c2)C)C3CCC(CC3)Nc4ncc5ccccc5n4 |
