GYI
Summary
| Name: | 3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-N-(propane-2-sulfonyl)propanamide |
| Formula: | C21 H31 N5 O5 S |
| Formal charge: | 0 |
| Formula weight: | 465.566 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-N-(propane-2-sulfonyl)propanamide |
| OpenEye OEToolkits | 2.0.7 | 3-[2-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]phenyl]-~{N}-propan-2-ylsulfonyl-propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CCc1nc(N)nc(N)c1OCCCOc1ccccc1CCC(=O)NS(=O)(=O)C(C)C |
| InChI | InChI | 1.03 | InChI=1S/C21H31N5O5S/c1-4-16-19(20(22)25-21(23)24-16)31-13-7-12-30-17-9-6-5-8-15(17)10-11-18(27)26-32(28,29)14(2)3/h5-6,8-9,14H,4,7,10-13H2,1-3H3,(H,26,27)(H4,22,23,24,25) |
| InChIKey | InChI | 1.03 | QXPZUWQEJRSGQD-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCc1nc(N)nc(N)c1OCCCOc2ccccc2CCC(=O)N[S](=O)(=O)C(C)C |
| SMILES | CACTVS | 3.385 | CCc1nc(N)nc(N)c1OCCCOc2ccccc2CCC(=O)N[S](=O)(=O)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CCC(=O)NS(=O)(=O)C(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CCC(=O)NS(=O)(=O)C(C)C |
