A1AMK
Summary
| Name: | 4-{[(1R)-1-(4,4-dioxo-3,4-dihydro-2H-1,4lambda~6~-benzoxathiin-6-yl)-2-methylpropyl]amino}-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide |
| Formula: | C21 H25 N5 O4 S |
| Formal charge: | 0 |
| Formula weight: | 443.519 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-{[(1R)-1-(4,4-dioxo-3,4-dihydro-2H-1,4lambda~6~-benzoxathiin-6-yl)-2-methylpropyl]amino}-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide |
| OpenEye OEToolkits | 2.0.7 | 4-[[(1~{S})-1-[4,4-bis(oxidanylidene)-2,3-dihydro-1,4$l^{6}-benzoxathiin-6-yl]-2-methyl-propyl]amino]-~{N}-ethyl-7~{H}-pyrrolo[2,3-d]pyrimidine-6-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CCNC(=O)c1cc2c([NH]1)ncnc2NC(c1ccc2OCCS(=O)(=O)c2c1)C(C)C |
| InChI | InChI | 1.06 | InChI=1S/C21H25N5O4S/c1-4-22-21(27)15-10-14-19(25-15)23-11-24-20(14)26-18(12(2)3)13-5-6-16-17(9-13)31(28,29)8-7-30-16/h5-6,9-12,18H,4,7-8H2,1-3H3,(H,22,27)(H2,23,24,25,26)/t18-/m1/s1 |
| InChIKey | InChI | 1.06 | DVKLXYXMGYYPLI-GOSISDBHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCNC(=O)c1[nH]c2ncnc(N[C@@H](C(C)C)c3ccc4OCC[S](=O)(=O)c4c3)c2c1 |
| SMILES | CACTVS | 3.385 | CCNC(=O)c1[nH]c2ncnc(N[CH](C(C)C)c3ccc4OCC[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)CCO4)C(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCNC(=O)c1cc2c([nH]1)ncnc2NC(c3ccc4c(c3)S(=O)(=O)CCO4)C(C)C |
