HEI
Summary
| Name: | 1-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)piperidine-4-carboxylic acid |
| Formula: | C21 H29 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 415.486 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}phenyl)piperidine-4-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | 1-[2-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]phenyl]piperidine-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CCc1nc(N)nc(N)c1OCCCOc1ccccc1N1CCC(CC1)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C21H29N5O4/c1-2-15-18(19(22)25-21(23)24-15)30-13-5-12-29-17-7-4-3-6-16(17)26-10-8-14(9-11-26)20(27)28/h3-4,6-7,14H,2,5,8-13H2,1H3,(H,27,28)(H4,22,23,24,25) |
| InChIKey | InChI | 1.03 | NPVGDVKBVUITFR-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCc1nc(N)nc(N)c1OCCCOc2ccccc2N3CCC(CC3)C(O)=O |
| SMILES | CACTVS | 3.385 | CCc1nc(N)nc(N)c1OCCCOc2ccccc2N3CCC(CC3)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2N3CCC(CC3)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2N3CCC(CC3)C(=O)O |
