A1ESP
Summary
| Name: | ~{N}-[3-[2-[[3-[2-(dimethylamino)ethylsulfamoylmethyl]phenyl]amino]pyrimidin-4-yl]-1-methyl-indol-6-yl]propanamide |
| Formula: | C27 H33 N7 O3 S |
| Formal charge: | 0 |
| Formula weight: | 535.661 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[3-[2-[[3-[2-(dimethylamino)ethylsulfamoylmethyl]phenyl]amino]pyrimidin-4-yl]-1-methyl-indol-6-yl]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C27H33N7O3S/c1-5-26(35)30-21-9-10-22-23(17-34(4)25(22)16-21)24-11-12-28-27(32-24)31-20-8-6-7-19(15-20)18-38(36,37)29-13-14-33(2)3/h6-12,15-17,29H,5,13-14,18H2,1-4H3,(H,30,35)(H,28,31,32) |
| InChIKey | InChI | 1.06 | XREJVTUZVIIEDO-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)Nc1ccc2c(c1)n(C)cc2c3ccnc(Nc4cccc(C[S](=O)(=O)NCCN(C)C)c4)n3 |
| SMILES | CACTVS | 3.385 | CCC(=O)Nc1ccc2c(c1)n(C)cc2c3ccnc(Nc4cccc(C[S](=O)(=O)NCCN(C)C)c4)n3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(=O)Nc1ccc2c(c1)n(cc2c3ccnc(n3)Nc4cccc(c4)CS(=O)(=O)NCCN(C)C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(=O)Nc1ccc2c(c1)n(cc2c3ccnc(n3)Nc4cccc(c4)CS(=O)(=O)NCCN(C)C)C |
