9EJ
概要
| 表記: | N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-[5-(thiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-4-carboxamide |
| 組成式: | C28 H34 N8 O2 S |
| 電荷: | 0 |
| 化学式量: | 546.687 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-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-[5-(thiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-4-carboxamide |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[(2~{S})-2-(diethylamino)propyl]-2-[(2~{S})-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-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 | C(NC(c1cc(nc(c1)N2CCC2C(=O)NC)c3cnn4c3nc(cc4)c5cccs5)=O)C(N(CC)CC)C |
| InChI | InChI | 1.03 | InChI=1S/C28H34N8O2S/c1-5-34(6-2)18(3)16-30-27(37)19-14-22(32-25(15-19)35-11-10-23(35)28(38)29-4)20-17-31-36-12-9-21(33-26(20)36)24-8-7-13-39-24/h7-9,12-15,17-18,23H,5-6,10-11,16H2,1-4H3,(H,29,38)(H,30,37)/t18-,23-/m0/s1 |
| InChIKey | InChI | 1.03 | BKSPZDICBZFRLV-MBSDFSHPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN(CC)[C@@H](C)CNC(=O)c1cc(nc(c1)c2cnn3ccc(nc23)c4sccc4)N5CC[C@H]5C(=O)NC |
| SMILES | CACTVS | 3.385 | CCN(CC)[CH](C)CNC(=O)c1cc(nc(c1)c2cnn3ccc(nc23)c4sccc4)N5CC[CH]5C(=O)NC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCN(CC)[C@@H](C)CNC(=O)c1cc(nc(c1)N2CC[C@H]2C(=O)NC)c3cnn4c3nc(cc4)c5cccs5 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCN(CC)C(C)CNC(=O)c1cc(nc(c1)N2CCC2C(=O)NC)c3cnn4c3nc(cc4)c5cccs5 |
