A1AME
概要
表記: | 4-{[(1R)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide |
組成式: | C22 H27 N5 O3 S |
電荷: | 0 |
化学式量: | 441.546 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-{[(1R)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide |
OpenEye OEToolkits | 2.0.7 | 4-[[(1~{S})-1-[1,1-bis(oxidanylidene)-3,4-dihydro-2~{H}-thiochromen-7-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 | CCNC(=O)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C |
InChI | InChI | 1.06 | InChI=1S/C22H27N5O3S/c1-4-23-22(28)17-11-16-20(26-17)24-12-25-21(16)27-19(13(2)3)15-8-7-14-6-5-9-31(29,30)18(14)10-15/h7-8,10-13,19H,4-6,9H2,1-3H3,(H,23,28)(H2,24,25,26,27)/t19-/m0/s1 |
InChIKey | InChI | 1.06 | SRSXSDDZUYKSCU-IBGZPJMESA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCNC(=O)c1[nH]c2ncnc(N[C@@H](C(C)C)c3ccc4CCC[S](=O)(=O)c4c3)c2c1 |
SMILES | CACTVS | 3.385 | CCNC(=O)c1[nH]c2ncnc(N[CH](C(C)C)c3ccc4CCC[S](=O)(=O)c4c3)c2c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCNC(=O)c1cc2c([nH]1)ncnc2N[C@H](c3ccc4c(c3)S(=O)(=O)CCC4)C(C)C |
SMILES | OpenEye OEToolkits | 2.0.7 | CCNC(=O)c1cc2c([nH]1)ncnc2NC(c3ccc4c(c3)S(=O)(=O)CCC4)C(C)C |