WCS
Summary
| Name: | 6-{4-[3-(dimethylamino)propoxy]phenyl}-2-(methylsulfonyl)-N-[3-(1H-pyrazol-1-yl)propyl]pyrimidin-4-amine |
| Formula: | C22 H30 N6 O3 S |
| Formal charge: | 0 |
| Formula weight: | 458.577 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-{4-[3-(dimethylamino)propoxy]phenyl}-2-(methylsulfonyl)-N-[3-(1H-pyrazol-1-yl)propyl]pyrimidin-4-amine |
| OpenEye OEToolkits | 2.0.7 | 6-[4-[3-(dimethylamino)propoxy]phenyl]-2-methylsulfonyl-~{N}-(3-pyrazol-1-ylpropyl)pyrimidin-4-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1(ccc(cc1)OCCCN(C)C)c2nc(S(C)(=O)=O)nc(c2)NCCCn3cccn3 |
| InChI | InChI | 1.03 | InChI=1S/C22H30N6O3S/c1-27(2)13-6-16-31-19-9-7-18(8-10-19)20-17-21(26-22(25-20)32(3,29)30)23-11-4-14-28-15-5-12-24-28/h5,7-10,12,15,17H,4,6,11,13-14,16H2,1-3H3,(H,23,25,26) |
| InChIKey | InChI | 1.03 | MSIJJXOWLFOYIN-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)CCCOc1ccc(cc1)c2cc(NCCCn3cccn3)nc(n2)[S](C)(=O)=O |
| SMILES | CACTVS | 3.385 | CN(C)CCCOc1ccc(cc1)c2cc(NCCCn3cccn3)nc(n2)[S](C)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN(C)CCCOc1ccc(cc1)c2cc(nc(n2)S(=O)(=O)C)NCCCn3cccn3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(C)CCCOc1ccc(cc1)c2cc(nc(n2)S(=O)(=O)C)NCCCn3cccn3 |
