3YX
Summary
| Name: | 3-{[(1R,2S)-2-aminocyclohexyl]amino}-5-(1H-indol-7-ylamino)-1,2,4-triazine-6-carboxamide |
| Formula: | C18 H22 N8 O |
| Formal charge: | 0 |
| Formula weight: | 366.42 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-{[(1R,2S)-2-aminocyclohexyl]amino}-5-(1H-indol-7-ylamino)-1,2,4-triazine-6-carboxamide |
| OpenEye OEToolkits | 1.7.6 | 3-[[(1R,2S)-2-azanylcyclohexyl]amino]-5-(1H-indol-7-ylamino)-1,2,4-triazine-6-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N)c1nnc(nc1Nc2cccc3c2ncc3)NC4CCCCC4N |
| InChI | InChI | 1.03 | InChI=1S/C18H22N8O/c19-11-5-1-2-6-12(11)23-18-24-17(15(16(20)27)25-26-18)22-13-7-3-4-10-8-9-21-14(10)13/h3-4,7-9,11-12,21H,1-2,5-6,19H2,(H2,20,27)(H2,22,23,24,26)/t11-,12+/m0/s1 |
| InChIKey | InChI | 1.03 | FPQNRXITKTZFMF-NWDGAFQWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@H]1CCCC[C@H]1Nc2nnc(C(N)=O)c(Nc3cccc4cc[nH]c34)n2 |
| SMILES | CACTVS | 3.385 | N[CH]1CCCC[CH]1Nc2nnc(C(N)=O)c(Nc3cccc4cc[nH]c34)n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc2cc[nH]c2c(c1)Nc3c(nnc(n3)N[C@@H]4CCCC[C@@H]4N)C(=O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc2cc[nH]c2c(c1)Nc3c(nnc(n3)NC4CCCCC4N)C(=O)N |
