WCS
6-{4-[3-(dimethylamino)propoxy]phenyl}-2-(methylsulfonyl)-N-[3-(1H-pyrazol-1-yl)propyl]pyrimidin-4-amine
| Created: | 2020-10-14 |
| Last modified: | 2020-12-09 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 62 |
| Chiral Atom Count | 0 |
| Bond Count | 64 |
| Aromatic Bond Count | 17 |
Chemical Component Summary | |
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| Name | 6-{4-[3-(dimethylamino)propoxy]phenyl}-2-(methylsulfonyl)-N-[3-(1H-pyrazol-1-yl)propyl]pyrimidin-4-amine |
| Systematic Name (OpenEye OEToolkits) | 6-[4-[3-(dimethylamino)propoxy]phenyl]-2-methylsulfonyl-~{N}-(3-pyrazol-1-ylpropyl)pyrimidin-4-amine |
| Formula | C22 H30 N6 O3 S |
| Molecular Weight | 458.577 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1(ccc(cc1)OCCCN(C)C)c2nc(S(C)(=O)=O)nc(c2)NCCCn3cccn3 |
| SMILES | CACTVS | 3.385 | CN(C)CCCOc1ccc(cc1)c2cc(NCCCn3cccn3)nc(n2)[S](C)(=O)=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(C)CCCOc1ccc(cc1)c2cc(nc(n2)S(=O)(=O)C)NCCCn3cccn3 |
| Canonical SMILES | CACTVS | 3.385 | CN(C)CCCOc1ccc(cc1)c2cc(NCCCn3cccn3)nc(n2)[S](C)(=O)=O |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CN(C)CCCOc1ccc(cc1)c2cc(nc(n2)S(=O)(=O)C)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 |
Related Resource References
| Resource Name | Reference |
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| PubChem | 137796292 |
