A1AMF
概要
表記: | 4-{[(1R)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide |
組成式: | C21 H25 N5 O3 S |
電荷: | 0 |
化学式量: | 427.52 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-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-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}-methyl-7~{H}-pyrrolo[2,3-d]pyrimidine-5-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 | CNC(=O)c1c[NH]c2ncnc(NC(c3ccc4CCCS(=O)(=O)c4c3)C(C)C)c12 |
InChI | InChI | 1.06 | InChI=1S/C21H25N5O3S/c1-12(2)18(14-7-6-13-5-4-8-30(28,29)16(13)9-14)26-20-17-15(21(27)22-3)10-23-19(17)24-11-25-20/h6-7,9-12,18H,4-5,8H2,1-3H3,(H,22,27)(H2,23,24,25,26)/t18-/m0/s1 |
InChIKey | InChI | 1.06 | LMYQGHQMPJKOQI-SFHVURJKSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)c1c[nH]c2ncnc(N[C@@H](C(C)C)c3ccc4CCC[S](=O)(=O)c4c3)c12 |
SMILES | CACTVS | 3.385 | CNC(=O)c1c[nH]c2ncnc(N[CH](C(C)C)c3ccc4CCC[S](=O)(=O)c4c3)c12 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4c(c[nH]c4ncn3)C(=O)NC |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4c(c[nH]c4ncn3)C(=O)NC |