WFA
Summary
| Name: | 1-[2-({3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propyl}amino)phenyl]piperidine-4-carboxylic acid |
| Formula: | C21 H30 N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 414.501 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-[2-({3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propyl}amino)phenyl]piperidine-4-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | 1-[2-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropylamino]phenyl]piperidine-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1(ccccc1N2CCC(C(O)=O)CC2)NCCCOc3c(CC)nc(nc3N)N |
| InChI | InChI | 1.03 | InChI=1S/C21H30N6O3/c1-2-15-18(19(22)26-21(23)25-15)30-13-5-10-24-16-6-3-4-7-17(16)27-11-8-14(9-12-27)20(28)29/h3-4,6-7,14,24H,2,5,8-13H2,1H3,(H,28,29)(H4,22,23,25,26) |
| InChIKey | InChI | 1.03 | BQWZFCKKSJTQAP-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCc1nc(N)nc(N)c1OCCCNc2ccccc2N3CCC(CC3)C(O)=O |
| SMILES | CACTVS | 3.385 | CCc1nc(N)nc(N)c1OCCCNc2ccccc2N3CCC(CC3)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCc1c(c(nc(n1)N)N)OCCCNc2ccccc2N3CCC(CC3)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCc1c(c(nc(n1)N)N)OCCCNc2ccccc2N3CCC(CC3)C(=O)O |
