HWI
Summary
| Name: | 1-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}-4-methylphenyl)azetidine-3-carboxylic acid |
| Formula: | C20 H27 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 401.459 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}-4-methylphenyl)azetidine-3-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | 1-[2-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]-4-methyl-phenyl]azetidine-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CCc1nc(N)nc(N)c1OCCCOc1cc(C)ccc1N1CC(C1)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C20H27N5O4/c1-3-14-17(18(21)24-20(22)23-14)29-8-4-7-28-16-9-12(2)5-6-15(16)25-10-13(11-25)19(26)27/h5-6,9,13H,3-4,7-8,10-11H2,1-2H3,(H,26,27)(H4,21,22,23,24) |
| InChIKey | InChI | 1.03 | QAGOTVUCIFWFPR-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCc1nc(N)nc(N)c1OCCCOc2cc(C)ccc2N3CC(C3)C(O)=O |
| SMILES | CACTVS | 3.385 | CCc1nc(N)nc(N)c1OCCCOc2cc(C)ccc2N3CC(C3)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCc1c(c(nc(n1)N)N)OCCCOc2cc(ccc2N3CC(C3)C(=O)O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCc1c(c(nc(n1)N)N)OCCCOc2cc(ccc2N3CC(C3)C(=O)O)C |
