Y8C
概要
| 表記: | N~2~-(3-chlorophenyl)-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]glycinamide |
| 組成式: | C19 H21 Cl N6 O |
| 電荷: | 0 |
| 化学式量: | 384.863 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~-(3-chlorophenyl)-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]glycinamide |
| OpenEye OEToolkits | 2.0.7 | 2-[(3-chlorophenyl)amino]-~{N}-[(3~{R})-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]ethanamide |
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 | Clc1cccc(c1)NCC(=O)NC1CCCN(C1)c1ncnc2[NH]ccc12 |
| InChI | InChI | 1.06 | InChI=1S/C19H21ClN6O/c20-13-3-1-4-14(9-13)22-10-17(27)25-15-5-2-8-26(11-15)19-16-6-7-21-18(16)23-12-24-19/h1,3-4,6-7,9,12,15,22H,2,5,8,10-11H2,(H,25,27)(H,21,23,24)/t15-/m1/s1 |
| InChIKey | InChI | 1.06 | SPSNKQVUYDXOGY-OAHLLOKOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Clc1cccc(NCC(=O)N[C@@H]2CCCN(C2)c3ncnc4[nH]ccc34)c1 |
| SMILES | CACTVS | 3.385 | Clc1cccc(NCC(=O)N[CH]2CCCN(C2)c3ncnc4[nH]ccc34)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)Cl)NCC(=O)N[C@@H]2CCCN(C2)c3c4cc[nH]c4ncn3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)Cl)NCC(=O)NC2CCCN(C2)c3c4cc[nH]c4ncn3 |
