7RB
概要
| 表記: | 2-[2-(4-benzylpiperidin-1-yl)-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-N-(3-chloropyridin-4-yl)acetamide |
| 組成式: | C25 H25 Cl N6 O2 |
| 電荷: | 0 |
| 化学式量: | 476.958 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 | 2-[2-(4-benzylpiperidin-1-yl)-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-N-(3-chloropyridin-4-yl)acetamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-(3-chloranylpyridin-4-yl)-2-[4-oxidanylidene-2-[4-(phenylmethyl)piperidin-1-yl]-3~{H}-pyrrolo[2,3-d]pyrimidin-7-yl]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 | Clc1cnccc1NC(=O)Cn1ccc2C(=O)NC(=Nc12)N1CCC(CC1)Cc1ccccc1 |
| InChI | InChI | 1.03 | InChI=1S/C25H25ClN6O2/c26-20-15-27-10-6-21(20)28-22(33)16-32-13-9-19-23(32)29-25(30-24(19)34)31-11-7-18(8-12-31)14-17-4-2-1-3-5-17/h1-6,9-10,13,15,18H,7-8,11-12,14,16H2,(H,27,28,33)(H,29,30,34) |
| InChIKey | InChI | 1.03 | QBLKKMXYNIFVME-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Clc1cnccc1NC(=O)Cn2ccc3C(=O)NC(=Nc23)N4CCC(CC4)Cc5ccccc5 |
| SMILES | CACTVS | 3.385 | Clc1cnccc1NC(=O)Cn2ccc3C(=O)NC(=Nc23)N4CCC(CC4)Cc5ccccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CC2CCN(CC2)C3=Nc4c(ccn4CC(=O)Nc5ccncc5Cl)C(=O)N3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CC2CCN(CC2)C3=Nc4c(ccn4CC(=O)Nc5ccncc5Cl)C(=O)N3 |
