A1EOG
Summary
| Name: | N-[6-[[2-[[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methyl-methanesulfonamide |
| Formula: | C35 H45 N11 O3 S |
| Formal charge: | 0 |
| Formula weight: | 699.869 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[6-[[2-[[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]quinoxalin-5-yl]-~{N}-methyl-methanesulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C35H45N11O3S/c1-6-23-21-28(30(49-4)22-29(23)46-15-10-24(11-16-46)45-19-17-43(2)18-20-45)40-35-41-33-25(9-12-38-33)34(42-35)39-27-8-7-26-31(37-14-13-36-26)32(27)44(3)50(5,47)48/h7-9,12-14,21-22,24H,6,10-11,15-20H2,1-5H3,(H3,38,39,40,41,42) |
| InChIKey | InChI | 1.06 | MWDSMZXSWNYATI-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCc1cc(Nc2nc3[nH]ccc3c(Nc4ccc5nccnc5c4N(C)[S](C)(=O)=O)n2)c(OC)cc1N6CCC(CC6)N7CCN(C)CC7 |
| SMILES | CACTVS | 3.385 | CCc1cc(Nc2nc3[nH]ccc3c(Nc4ccc5nccnc5c4N(C)[S](C)(=O)=O)n2)c(OC)cc1N6CCC(CC6)N7CCN(C)CC7 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCc1cc(c(cc1N2CCC(CC2)N3CCN(CC3)C)OC)Nc4nc5c(cc[nH]5)c(n4)Nc6ccc7c(c6N(C)S(=O)(=O)C)nccn7 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCc1cc(c(cc1N2CCC(CC2)N3CCN(CC3)C)OC)Nc4nc5c(cc[nH]5)c(n4)Nc6ccc7c(c6N(C)S(=O)(=O)C)nccn7 |
