PJU
Summary
| Name: | [(3~{R})-4-[2-[2-[[3-(2-azanyl-6-chloranyl-pyrimidin-4-yl)-1-[bis(fluoranyl)methyl]pyrazol-4-yl]methyl]phenoxy]ethyl]morpholin-3-yl]methanol |
| Formula: | C22 H25 Cl F2 N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 494.922 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | [(3~{R})-4-[2-[2-[[3-(2-azanyl-6-chloranyl-pyrimidin-4-yl)-1-[bis(fluoranyl)methyl]pyrazol-4-yl]methyl]phenoxy]ethyl]morpholin-3-yl]methanol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C22H25ClF2N6O3/c23-19-10-17(27-22(26)28-19)20-15(11-31(29-20)21(24)25)9-14-3-1-2-4-18(14)34-8-6-30-5-7-33-13-16(30)12-32/h1-4,10-11,16,21,32H,5-9,12-13H2,(H2,26,27,28)/t16-/m1/s1 |
| InChIKey | InChI | 1.06 | XVGSKZXXLKUEIO-MRXNPFEDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1nc(Cl)cc(n1)c2nn(cc2Cc3ccccc3OCCN4CCOC[C@H]4CO)C(F)F |
| SMILES | CACTVS | 3.385 | Nc1nc(Cl)cc(n1)c2nn(cc2Cc3ccccc3OCCN4CCOC[CH]4CO)C(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1ccc(c(c1)Cc2cn(nc2c3cc(nc(n3)N)Cl)C(F)F)OCCN4CCOC[C@H]4CO |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1ccc(c(c1)Cc2cn(nc2c3cc(nc(n3)N)Cl)C(F)F)OCCN4CCOCC4CO |
