A1A2Q
Summary
| Name: | N~2~-{[(1s,4s)-4-aminocyclohexyl]methyl}-N~4~-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidine-2,4-diamine |
| Formula: | C15 H19 F3 N6 S |
| Formal charge: | 0 |
| Formula weight: | 372.412 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N~2~-{[(1s,4s)-4-aminocyclohexyl]methyl}-N~4~-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidine-2,4-diamine |
| OpenEye OEToolkits | 2.0.7 | ~{N}2-[(4-azanylcyclohexyl)methyl]-~{N}4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidine-2,4-diamine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NC1CCC(CC1)CNc1nc(Nc2ncc(s2)C(F)(F)F)ccn1 |
| InChI | InChI | 1.06 | InChI=1S/C15H19F3N6S/c16-15(17,18)11-8-22-14(25-11)24-12-5-6-20-13(23-12)21-7-9-1-3-10(19)4-2-9/h5-6,8-10H,1-4,7,19H2,(H2,20,21,22,23,24)/t9-,10+ |
| InChIKey | InChI | 1.06 | LWEHRGMIDUWUJW-AOOOYVTPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H]1CC[C@@H](CC1)CNc2nccc(Nc3sc(cn3)C(F)(F)F)n2 |
| SMILES | CACTVS | 3.385 | N[CH]1CC[CH](CC1)CNc2nccc(Nc3sc(cn3)C(F)(F)F)n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cnc(nc1Nc2ncc(s2)C(F)(F)F)NCC3CCC(CC3)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cnc(nc1Nc2ncc(s2)C(F)(F)F)NCC3CCC(CC3)N |
