1N6
Summary
| Name: | 2-[(trans-4-aminocyclohexyl)amino]-4-{[3-(trifluoromethyl)phenyl]amino}pyrido[4,3-d]pyrimidin-5(6H)-one |
| Formula: | C20 H21 F3 N6 O |
| Formal charge: | 0 |
| Formula weight: | 418.416 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-[(trans-4-aminocyclohexyl)amino]-4-{[3-(trifluoromethyl)phenyl]amino}pyrido[4,3-d]pyrimidin-5(6H)-one |
| OpenEye OEToolkits | 1.7.6 | 2-[(4-azanylcyclohexyl)amino]-4-[[3-(trifluoromethyl)phenyl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)c1cc(ccc1)Nc3nc(nc2C=CNC(=O)c23)NC4CCC(N)CC4 |
| InChI | InChI | 1.03 | InChI=1S/C20H21F3N6O/c21-20(22,23)11-2-1-3-14(10-11)26-17-16-15(8-9-25-18(16)30)28-19(29-17)27-13-6-4-12(24)5-7-13/h1-3,8-10,12-13H,4-7,24H2,(H,25,30)(H2,26,27,28,29)/t12-,13- |
| InChIKey | InChI | 1.03 | VWACYUAZKMPNOH-JOCQHMNTSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | N[C@H]1CC[C@@H](CC1)Nc2nc(Nc3cccc(c3)C(F)(F)F)c4C(=O)NC=Cc4n2 |
| SMILES | CACTVS | 3.370 | N[CH]1CC[CH](CC1)Nc2nc(Nc3cccc(c3)C(F)(F)F)c4C(=O)NC=Cc4n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(cc(c1)Nc2c3c(nc(n2)NC4CCC(CC4)N)C=CNC3=O)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(cc(c1)Nc2c3c(nc(n2)NC4CCC(CC4)N)C=CNC3=O)C(F)(F)F |
