A1AMV
概要
表記: | 4-{[(1S)-1-(2-aminopyridin-4-yl)-2-methylpropyl]amino}-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide |
組成式: | C18 H23 N7 O |
電荷: | 0 |
化学式量: | 353.422 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 | 4-{[(1S)-1-(2-aminopyridin-4-yl)-2-methylpropyl]amino}-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide |
OpenEye OEToolkits | 2.0.7 | 4-[[(1~{S})-1-(2-azanylpyridin-4-yl)-2-methyl-propyl]amino]-~{N}-ethyl-7~{H}-pyrrolo[2,3-d]pyrimidine-6-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 | Nc1nccc(c1)C(Nc1ncnc2[NH]c(cc21)C(=O)NCC)C(C)C |
InChI | InChI | 1.06 | InChI=1S/C18H23N7O/c1-4-20-18(26)13-8-12-16(24-13)22-9-23-17(12)25-15(10(2)3)11-5-6-21-14(19)7-11/h5-10,15H,4H2,1-3H3,(H2,19,21)(H,20,26)(H2,22,23,24,25)/t15-/m0/s1 |
InChIKey | InChI | 1.06 | MUAFTXQYDRWOBC-HNNXBMFYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCNC(=O)c1[nH]c2ncnc(N[C@@H](C(C)C)c3ccnc(N)c3)c2c1 |
SMILES | CACTVS | 3.385 | CCNC(=O)c1[nH]c2ncnc(N[CH](C(C)C)c3ccnc(N)c3)c2c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCNC(=O)c1cc2c([nH]1)ncnc2N[C@H](c3ccnc(c3)N)C(C)C |
SMILES | OpenEye OEToolkits | 2.0.7 | CCNC(=O)c1cc2c([nH]1)ncnc2NC(c3ccnc(c3)N)C(C)C |