L9S
概要
| 表記: | N-[2-fluoro-6-(pyrrolidin-1-yl)phenyl]-N'-{3-[(2R)-1-(2-hydroxyethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]phenyl}urea |
| 組成式: | C29 H33 F N8 O2 |
| 電荷: | 0 |
| 化学式量: | 544.623 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-[2-fluoro-6-(pyrrolidin-1-yl)phenyl]-N'-{3-[(2R)-1-(2-hydroxyethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]phenyl}urea |
| OpenEye OEToolkits | 2.0.7 | 1-(2-fluoranyl-6-pyrrolidin-1-yl-phenyl)-3-[3-[(2~{R})-1-(2-hydroxyethyl)-4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]phenyl]urea |
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 | C4N(C(c1cccc(c1)NC(Nc3c(cccc3N2CCCC2)F)=O)CN(C4)c5ncnc6c5ccn6)CCO |
| InChI | InChI | 1.03 | InChI=1S/C29H33FN8O2/c30-23-7-4-8-24(36-11-1-2-12-36)26(23)35-29(40)34-21-6-3-5-20(17-21)25-18-38(14-13-37(25)15-16-39)28-22-9-10-31-27(22)32-19-33-28/h3-10,17,19,25,39H,1-2,11-16,18H2,(H,31,32,33)(H2,34,35,40)/t25-/m0/s1 |
| InChIKey | InChI | 1.03 | ZJSNZHATZAWKIQ-VWLOTQADSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OCCN1CCN(C[C@H]1c2cccc(NC(=O)Nc3c(F)cccc3N4CCCC4)c2)c5ncnc6[nH]ccc56 |
| SMILES | CACTVS | 3.385 | OCCN1CCN(C[CH]1c2cccc(NC(=O)Nc3c(F)cccc3N4CCCC4)c2)c5ncnc6[nH]ccc56 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)NC(=O)Nc2c(cccc2F)N3CCCC3)[C@@H]4CN(CCN4CCO)c5c6cc[nH]c6ncn5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)NC(=O)Nc2c(cccc2F)N3CCCC3)C4CN(CCN4CCO)c5c6cc[nH]c6ncn5 |
