RI9
Summary
| Name: | N-{2,4-difluoro-3-[({6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}carbamoyl)amino]phenyl}propane-1-sulfonamide |
| Formula: | C16 H20 F2 N6 O4 S |
| Formal charge: | 0 |
| Formula weight: | 430.43 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{2,4-difluoro-3-[({6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}carbamoyl)amino]phenyl}propane-1-sulfonamide |
| OpenEye OEToolkits | 1.7.6 | 1-[2,6-bis(fluoranyl)-3-(propylsulfonylamino)phenyl]-3-[6-(2-hydroxyethylamino)pyrimidin-4-yl]urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(Nc1ncnc(c1)NCCO)Nc2c(F)ccc(NS(=O)(=O)CCC)c2F |
| InChI | InChI | 1.03 | InChI=1S/C16H20F2N6O4S/c1-2-7-29(27,28)24-11-4-3-10(17)15(14(11)18)23-16(26)22-13-8-12(19-5-6-25)20-9-21-13/h3-4,8-9,24-25H,2,5-7H2,1H3,(H3,19,20,21,22,23,26) |
| InChIKey | InChI | 1.03 | RFXIGXFNQUUTSZ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCC[S](=O)(=O)Nc1ccc(F)c(NC(=O)Nc2cc(NCCO)ncn2)c1F |
| SMILES | CACTVS | 3.370 | CCC[S](=O)(=O)Nc1ccc(F)c(NC(=O)Nc2cc(NCCO)ncn2)c1F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCS(=O)(=O)Nc1ccc(c(c1F)NC(=O)Nc2cc(ncn2)NCCO)F |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCS(=O)(=O)Nc1ccc(c(c1F)NC(=O)Nc2cc(ncn2)NCCO)F |
