XKI
3-{2-[3-({(6M)-2,4-diamino-6-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid
| Created: | 2022-11-23 |
| Last modified: | 2023-12-13 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 57 |
| Chiral Atom Count | 0 |
| Bond Count | 59 |
| Aromatic Bond Count | 18 |
Chemical Component Summary | |
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| Name | 3-{2-[3-({(6M)-2,4-diamino-6-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid |
| Systematic Name (OpenEye OEToolkits) | 3-[2-[3-[2,4-bis(azanyl)-6-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]oxypropoxy]phenyl]propanoic acid |
| Formula | C23 H23 F3 N4 O4 |
| Molecular Weight | 476.448 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Nc1nc(c2ccccc2C(F)(F)F)c(OCCCOc2ccccc2CCC(=O)O)c(N)n1 |
| SMILES | CACTVS | 3.385 | Nc1nc(N)c(OCCCOc2ccccc2CCC(O)=O)c(n1)c3ccccc3C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)CCC(=O)O)OCCCOc2c(nc(nc2N)N)c3ccccc3C(F)(F)F |
| Canonical SMILES | CACTVS | 3.385 | Nc1nc(N)c(OCCCOc2ccccc2CCC(O)=O)c(n1)c3ccccc3C(F)(F)F |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)CCC(=O)O)OCCCOc2c(nc(nc2N)N)c3ccccc3C(F)(F)F |
| InChI | InChI | 1.06 | InChI=1S/C23H23F3N4O4/c24-23(25,26)16-8-3-2-7-15(16)19-20(21(27)30-22(28)29-19)34-13-5-12-33-17-9-4-1-6-14(17)10-11-18(31)32/h1-4,6-9H,5,10-13H2,(H,31,32)(H4,27,28,29,30) |
| InChIKey | InChI | 1.06 | OUIRZIUAXRLDKD-UHFFFAOYSA-N |
Related Resource References
| Resource Name | Reference |
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| PubChem | 169452182 |
