6PV
概要
| 表記: | 4-{2-[(3-methoxyphenyl)amino]-4-[(piperidin-4-yl)methoxy]pyrimidin-5-yl}-N-[2-oxo-2-(phenylamino)ethyl]benzamide |
| 組成式: | C32 H34 N6 O4 |
| 電荷: | 0 |
| 化学式量: | 566.65 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-{2-[(3-methoxyphenyl)amino]-4-[(piperidin-4-yl)methoxy]pyrimidin-5-yl}-N-[2-oxo-2-(phenylamino)ethyl]benzamide |
| OpenEye OEToolkits | 2.0.4 | 4-[2-[(3-methoxyphenyl)amino]-4-(piperidin-4-ylmethoxy)pyrimidin-5-yl]-~{N}-(2-oxidanylidene-2-phenylazanyl-ethyl)benzamide |
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 | c2(ncc(c(OCC1CCNCC1)n2)c4ccc(C(=O)NCC(=O)Nc3ccccc3)cc4)Nc5cccc(OC)c5 |
| InChI | InChI | 1.03 | InChI=1S/C32H34N6O4/c1-41-27-9-5-8-26(18-27)37-32-35-19-28(31(38-32)42-21-22-14-16-33-17-15-22)23-10-12-24(13-11-23)30(40)34-20-29(39)36-25-6-3-2-4-7-25/h2-13,18-19,22,33H,14-17,20-21H2,1H3,(H,34,40)(H,36,39)(H,35,37,38) |
| InChIKey | InChI | 1.03 | AJPBKLULISUYTP-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cccc(Nc2ncc(c3ccc(cc3)C(=O)NCC(=O)Nc4ccccc4)c(OCC5CCNCC5)n2)c1 |
| SMILES | CACTVS | 3.385 | COc1cccc(Nc2ncc(c3ccc(cc3)C(=O)NCC(=O)Nc4ccccc4)c(OCC5CCNCC5)n2)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | COc1cccc(c1)Nc2ncc(c(n2)OCC3CCNCC3)c4ccc(cc4)C(=O)NCC(=O)Nc5ccccc5 |
| SMILES | OpenEye OEToolkits | 2.0.4 | COc1cccc(c1)Nc2ncc(c(n2)OCC3CCNCC3)c4ccc(cc4)C(=O)NCC(=O)Nc5ccccc5 |
