VBJ
Summary
| Name: | ~{N}-[3-[2,6-bis(azanyl)-5-(2-cyclopropylethynyl)pyrimidin-4-yl]phenyl]methanesulfonamide |
| Formula: | C16 H17 N5 O2 S |
| Formal charge: | 0 |
| Formula weight: | 343.403 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[3-[2,6-bis(azanyl)-5-(2-cyclopropylethynyl)pyrimidin-4-yl]phenyl]methanesulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C16H17N5O2S/c1-24(22,23)21-12-4-2-3-11(9-12)14-13(8-7-10-5-6-10)15(17)20-16(18)19-14/h2-4,9-10,21H,5-6H2,1H3,(H4,17,18,19,20) |
| InChIKey | InChI | 1.06 | CVABKGUTTDGMDK-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[S](=O)(=O)Nc1cccc(c1)c2nc(N)nc(N)c2C#CC3CC3 |
| SMILES | CACTVS | 3.385 | C[S](=O)(=O)Nc1cccc(c1)c2nc(N)nc(N)c2C#CC3CC3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CS(=O)(=O)Nc1cccc(c1)c2c(c(nc(n2)N)N)C#CC3CC3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CS(=O)(=O)Nc1cccc(c1)c2c(c(nc(n2)N)N)C#CC3CC3 |
