A1EUJ
Summary
| Name: | ~{N}-[6-[[5-chloranyl-2-[[3-[(dimethylamino)methyl]-1-methyl-indol-5-yl]amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide |
| Formula: | C25 H26 Cl N9 O2 S |
| Formal charge: | 0 |
| Formula weight: | 552.051 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[6-[[5-chloranyl-2-[[3-[(dimethylamino)methyl]-1-methyl-indol-5-yl]amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C25H26ClN9O2S/c1-34(2)13-15-14-35(3)21-8-5-16(11-17(15)21)30-25-29-12-18(26)24(32-25)31-20-7-6-19-22(28-10-9-27-19)23(20)33-38(4,36)37/h5-12,14,33H,13H2,1-4H3,(H2,29,30,31,32) |
| InChIKey | InChI | 1.06 | PUJIJSMJHYRXLO-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)Cc1cn(C)c2ccc(Nc3ncc(Cl)c(Nc4ccc5nccnc5c4N[S](C)(=O)=O)n3)cc12 |
| SMILES | CACTVS | 3.385 | CN(C)Cc1cn(C)c2ccc(Nc3ncc(Cl)c(Nc4ccc5nccnc5c4N[S](C)(=O)=O)n3)cc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1cc(c2c1ccc(c2)Nc3ncc(c(n3)Nc4ccc5c(c4NS(=O)(=O)C)nccn5)Cl)CN(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cn1cc(c2c1ccc(c2)Nc3ncc(c(n3)Nc4ccc5c(c4NS(=O)(=O)C)nccn5)Cl)CN(C)C |
