O17
概要
| 表記: | (2E)-3-[4-({4-amino-5-cyano-6-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylamino]pyridin-2-yl}amino)-2-(cyanomethoxy)phenyl]-N-(2-methoxyethyl)prop-2-enamide |
| 組成式: | C30 H35 N7 O3 |
| 電荷: | 0 |
| 化学式量: | 541.644 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 | (2E)-3-[4-({4-amino-5-cyano-6-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylamino]pyridin-2-yl}amino)-2-(cyanomethoxy)phenyl]-N-(2-methoxyethyl)prop-2-enamide |
| OpenEye OEToolkits | 1.7.6 | (E)-3-[4-[[6-(1-adamantylamino)-4-azanyl-5-cyano-pyridin-2-yl]amino]-2-(cyanomethoxy)phenyl]-N-(2-methoxyethyl)prop-2-enamide |
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(NCCOC)\C=C\c1ccc(cc1OCC#N)Nc5nc(NC42CC3CC(CC(C2)C3)C4)c(C#N)c(c5)N |
| InChI | InChI | 1.03 | InChI=1S/C30H35N7O3/c1-39-9-7-34-28(38)5-3-22-2-4-23(13-26(22)40-8-6-31)35-27-14-25(33)24(18-32)29(36-27)37-30-15-19-10-20(16-30)12-21(11-19)17-30/h2-5,13-14,19-21H,7-12,15-17H2,1H3,(H,34,38)(H4,33,35,36,37)/b5-3+/t19-,20+,21-,30- |
| InChIKey | InChI | 1.03 | XFGLTLTUEITKOH-SWLKYIRASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COCCNC(=O)/C=C/c1ccc(Nc2cc(N)c(C#N)c(NC34CC5CC(CC(C5)C3)C4)n2)cc1OCC#N |
| SMILES | CACTVS | 3.385 | COCCNC(=O)C=Cc1ccc(Nc2cc(N)c(C#N)c(NC34CC5CC(CC(C5)C3)C4)n2)cc1OCC#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | COCCNC(=O)/C=C/c1ccc(cc1OCC#N)Nc2cc(c(c(n2)NC34CC5CC(C3)CC(C5)C4)C#N)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | COCCNC(=O)C=Cc1ccc(cc1OCC#N)Nc2cc(c(c(n2)NC34CC5CC(C3)CC(C5)C4)C#N)N |
