3YT
Summary
| Name: | 2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-{[3-(2H-1,2,3-triazol-2-yl)phenyl]amino}pyrimidine-5-carboxamide |
| Formula: | C19 H23 N9 O |
| Formal charge: | 0 |
| Formula weight: | 393.446 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-{[3-(2H-1,2,3-triazol-2-yl)phenyl]amino}pyrimidine-5-carboxamide |
| OpenEye OEToolkits | 1.7.6 | 2-[[(1R,2S)-2-azanylcyclohexyl]amino]-4-[[3-(1,2,3-triazol-2-yl)phenyl]amino]pyrimidine-5-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N)c1cnc(nc1Nc2cccc(c2)n3nccn3)NC4CCCCC4N |
| InChI | InChI | 1.03 | InChI=1S/C19H23N9O/c20-15-6-1-2-7-16(15)26-19-22-11-14(17(21)29)18(27-19)25-12-4-3-5-13(10-12)28-23-8-9-24-28/h3-5,8-11,15-16H,1-2,6-7,20H2,(H2,21,29)(H2,22,25,26,27)/t15-,16+/m0/s1 |
| InChIKey | InChI | 1.03 | TXGKRVFSSHPBAJ-JKSUJKDBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@H]1CCCC[C@H]1Nc2ncc(C(N)=O)c(Nc3cccc(c3)n4nccn4)n2 |
| SMILES | CACTVS | 3.385 | N[CH]1CCCC[CH]1Nc2ncc(C(N)=O)c(Nc3cccc(c3)n4nccn4)n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(cc(c1)n2nccn2)Nc3c(cnc(n3)N[C@@H]4CCCC[C@@H]4N)C(=O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(cc(c1)n2nccn2)Nc3c(cnc(n3)NC4CCCCC4N)C(=O)N |
