PKE
Summary
| Name: | ~{N}-methyl-~{N}-[3-[[[2-[(2-oxidanylidene-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]methyl]pyridin-2-yl]methanesulfonamide |
| Formula: | C20 H21 N7 O3 S |
| Formal charge: | 0 |
| Formula weight: | 439.491 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-methyl-~{N}-[3-[[[2-[(2-oxidanylidene-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]methyl]pyridin-2-yl]methanesulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C20H21N7O3S/c1-27(31(2,29)30)19-13(4-3-8-21-19)12-23-17-7-9-22-20(26-17)24-15-5-6-16-14(10-15)11-18(28)25-16/h3-10H,11-12H2,1-2H3,(H,25,28)(H2,22,23,24,26) |
| InChIKey | InChI | 1.03 | BTIZXJFJJCRTBP-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(c1ncccc1CNc2ccnc(Nc3ccc4NC(=O)Cc4c3)n2)[S](C)(=O)=O |
| SMILES | CACTVS | 3.385 | CN(c1ncccc1CNc2ccnc(Nc3ccc4NC(=O)Cc4c3)n2)[S](C)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN(c1c(cccn1)CNc2ccnc(n2)Nc3ccc4c(c3)CC(=O)N4)S(=O)(=O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(c1c(cccn1)CNc2ccnc(n2)Nc3ccc4c(c3)CC(=O)N4)S(=O)(=O)C |
