XJB
Summary
| Name: | 3-[2-(3-{[2,4-diamino-6-(4-methoxyphenyl)pyrimidin-5-yl]oxy}propoxy)phenyl]propanoic acid |
| Formula: | C23 H26 N4 O5 |
| Formal charge: | 0 |
| Formula weight: | 438.476 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-[2-(3-{[2,4-diamino-6-(4-methoxyphenyl)pyrimidin-5-yl]oxy}propoxy)phenyl]propanoic acid |
| OpenEye OEToolkits | 2.0.7 | 3-[2-[3-[2,4-bis(azanyl)-6-(4-methoxyphenyl)pyrimidin-5-yl]oxypropoxy]phenyl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Nc1nc(c2ccc(OC)cc2)c(OCCCOc2ccccc2CCC(=O)O)c(N)n1 |
| InChI | InChI | 1.06 | InChI=1S/C23H26N4O5/c1-30-17-10-7-16(8-11-17)20-21(22(24)27-23(25)26-20)32-14-4-13-31-18-6-3-2-5-15(18)9-12-19(28)29/h2-3,5-8,10-11H,4,9,12-14H2,1H3,(H,28,29)(H4,24,25,26,27) |
| InChIKey | InChI | 1.06 | SKEGPFYLZNDHJX-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1)c2nc(N)nc(N)c2OCCCOc3ccccc3CCC(O)=O |
| SMILES | CACTVS | 3.385 | COc1ccc(cc1)c2nc(N)nc(N)c2OCCCOc3ccccc3CCC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1ccc(cc1)c2c(c(nc(n2)N)N)OCCCOc3ccccc3CCC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1ccc(cc1)c2c(c(nc(n2)N)N)OCCCOc3ccccc3CCC(=O)O |
