VYG
Summary
| Name: | 6-ethyl-5-[3-({3-[4-(trifluoromethyl)piperidin-1-yl]pyridin-2-yl}oxy)propoxy]pyrimidine-2,4-diamine |
| Formula: | C20 H27 F3 N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 440.463 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-ethyl-5-[3-({3-[4-(trifluoromethyl)piperidin-1-yl]pyridin-2-yl}oxy)propoxy]pyrimidine-2,4-diamine |
| OpenEye OEToolkits | 2.0.7 | 6-ethyl-5-[3-[3-[4-(trifluoromethyl)piperidin-1-yl]pyridin-2-yl]oxypropoxy]pyrimidine-2,4-diamine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(C)c1c(c(nc(n1)N)N)OCCCOc2c(cccn2)N3CCC(C(F)(F)F)CC3 |
| InChI | InChI | 1.03 | InChI=1S/C20H27F3N6O2/c1-2-14-16(17(24)28-19(25)27-14)30-11-4-12-31-18-15(5-3-8-26-18)29-9-6-13(7-10-29)20(21,22)23/h3,5,8,13H,2,4,6-7,9-12H2,1H3,(H4,24,25,27,28) |
| InChIKey | InChI | 1.03 | KHPDUBAKUFVHPS-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCc1nc(N)nc(N)c1OCCCOc2ncccc2N3CCC(CC3)C(F)(F)F |
| SMILES | CACTVS | 3.385 | CCc1nc(N)nc(N)c1OCCCOc2ncccc2N3CCC(CC3)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCc1c(c(nc(n1)N)N)OCCCOc2c(cccn2)N3CCC(CC3)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCc1c(c(nc(n1)N)N)OCCCOc2c(cccn2)N3CCC(CC3)C(F)(F)F |
