630
概要
| 表記: | 1-{(3R,4R)-3-[({5-chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}propan-1-one |
| 別名: | Bound form of PF-06459988 1-{(3R,4R)-3-[({5-chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}prop-2-en-1-one |
| 組成式: | C19 H24 Cl N7 O3 |
| 電荷: | 0 |
| 化学式量: | 433.892 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 | 1-{(3R,4R)-3-[({5-chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}propan-1-one |
| OpenEye OEToolkits | 2.0.4 | 1-[(3~{R},4~{R})-3-[[5-chloranyl-2-[(1-methylpyrazol-4-yl)amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-methoxy-pyrrolidin-1-yl]propan-1-one |
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 | N(c1cn(nc1)C)c3nc(OCC2C(CN(C(CC)=O)C2)OC)c4c(n3)ncc4Cl |
| InChI | InChI | 1.03 | InChI=1S/C19H24ClN7O3/c1-4-15(28)27-7-11(14(9-27)29-3)10-30-18-16-13(20)6-21-17(16)24-19(25-18)23-12-5-22-26(2)8-12/h5-6,8,11,14H,4,7,9-10H2,1-3H3,(H2,21,23,24,25)/t11-,14+/m1/s1 |
| InChIKey | InChI | 1.03 | LYWNQEMCSWYHEM-RISCZKNCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)N1C[C@H](COc2nc(Nc3cnn(C)c3)nc4[nH]cc(Cl)c24)[C@H](C1)OC |
| SMILES | CACTVS | 3.385 | CCC(=O)N1C[CH](COc2nc(Nc3cnn(C)c3)nc4[nH]cc(Cl)c24)[CH](C1)OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CCC(=O)N1C[C@@H]([C@H](C1)OC)COc2c3c(c[nH]c3nc(n2)Nc4cnn(c4)C)Cl |
| SMILES | OpenEye OEToolkits | 2.0.4 | CCC(=O)N1CC(C(C1)OC)COc2c3c(c[nH]c3nc(n2)Nc4cnn(c4)C)Cl |
