A1EUL
Summary
| Name: | ~{N}-[6-[[5-bromanyl-2-[(2-methyl-3,4-dihydro-1~{H}-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide |
| Formula: | C23 H23 Br N8 O2 S |
| Formal charge: | 0 |
| Formula weight: | 555.45 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[6-[[5-bromanyl-2-[(2-methyl-3,4-dihydro-1~{H}-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C23H23BrN8O2S/c1-32-10-7-14-3-4-16(11-15(14)13-32)28-23-27-12-17(24)22(30-23)29-19-6-5-18-20(26-9-8-25-18)21(19)31-35(2,33)34/h3-6,8-9,11-12,31H,7,10,13H2,1-2H3,(H2,27,28,29,30) |
| InChIKey | InChI | 1.06 | PAFTYIQYEYJRTM-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCc2ccc(Nc3ncc(Br)c(Nc4ccc5nccnc5c4N[S](C)(=O)=O)n3)cc2C1 |
| SMILES | CACTVS | 3.385 | CN1CCc2ccc(Nc3ncc(Br)c(Nc4ccc5nccnc5c4N[S](C)(=O)=O)n3)cc2C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1CCc2ccc(cc2C1)Nc3ncc(c(n3)Nc4ccc5c(c4NS(=O)(=O)C)nccn5)Br |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1CCc2ccc(cc2C1)Nc3ncc(c(n3)Nc4ccc5c(c4NS(=O)(=O)C)nccn5)Br |
