U8P
概要
| 表記: | tert-butyl 4-[(4-{1-[3-(cyanomethyl)-1-(ethylsulfonyl)azetidin-3-yl]-1H-pyrazol-4-yl}-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoate |
| 組成式: | C27 H30 N8 O4 S |
| 電荷: | 0 |
| 化学式量: | 562.643 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 | tert-butyl 4-[(4-{1-[3-(cyanomethyl)-1-(ethylsulfonyl)azetidin-3-yl]-1H-pyrazol-4-yl}-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoate |
| OpenEye OEToolkits | 2.0.7 | ~{tert}-butyl 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonyl-azetidin-3-yl]pyrazol-4-yl]-7~{H}-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate |
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 | c4c(c2nc(Nc1ccc(C(=O)OC(C)(C)C)cc1)nc3nccc23)cnn4C5(CN(C5)S(CC)(=O)=O)CC#N |
| InChI | InChI | 1.03 | InChI=1S/C27H30N8O4S/c1-5-40(37,38)34-16-27(17-34,11-12-28)35-15-19(14-30-35)22-21-10-13-29-23(21)33-25(32-22)31-20-8-6-18(7-9-20)24(36)39-26(2,3)4/h6-10,13-15H,5,11,16-17H2,1-4H3,(H2,29,31,32,33) |
| InChIKey | InChI | 1.03 | XPNMPGAYHLKXMY-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[S](=O)(=O)N1CC(CC#N)(C1)n2cc(cn2)c3nc(Nc4ccc(cc4)C(=O)OC(C)(C)C)nc5[nH]ccc35 |
| SMILES | CACTVS | 3.385 | CC[S](=O)(=O)N1CC(CC#N)(C1)n2cc(cn2)c3nc(Nc4ccc(cc4)C(=O)OC(C)(C)C)nc5[nH]ccc35 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCS(=O)(=O)N1CC(C1)(CC#N)n2cc(cn2)c3c4cc[nH]c4nc(n3)Nc5ccc(cc5)C(=O)OC(C)(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCS(=O)(=O)N1CC(C1)(CC#N)n2cc(cn2)c3c4cc[nH]c4nc(n3)Nc5ccc(cc5)C(=O)OC(C)(C)C |
