9FC
Summary
| Name: | 6-{[(1R,2S)-2-aminocyclohexyl]amino}-5-cyano-2-[(3-methylphenyl)amino]pyridine-3-carboxamide |
| Formula: | C20 H24 N6 O |
| Formal charge: | 0 |
| Formula weight: | 364.444 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-{[(1R,2S)-2-aminocyclohexyl]amino}-5-cyano-2-[(3-methylphenyl)amino]pyridine-3-carboxamide |
| OpenEye OEToolkits | 2.0.6 | 6-[[(1~{R},2~{S})-2-azanylcyclohexyl]amino]-5-cyano-2-[(3-methylphenyl)amino]pyridine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1(C(N)=O)cc(c(nc1Nc2cc(C)ccc2)NC3CCCCC3N)C#N |
| InChI | InChI | 1.03 | InChI=1S/C20H24N6O/c1-12-5-4-6-14(9-12)24-20-15(18(23)27)10-13(11-21)19(26-20)25-17-8-3-2-7-16(17)22/h4-6,9-10,16-17H,2-3,7-8,22H2,1H3,(H2,23,27)(H2,24,25,26)/t16-,17+/m0/s1 |
| InChIKey | InChI | 1.03 | XAMCCSYNPOEISO-DLBZAZTESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)c(cc2C(N)=O)C#N)c1 |
| SMILES | CACTVS | 3.385 | Cc1cccc(Nc2nc(N[CH]3CCCC[CH]3N)c(cc2C(N)=O)C#N)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1cccc(c1)Nc2c(cc(c(n2)N[C@@H]3CCCC[C@@H]3N)C#N)C(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1cccc(c1)Nc2c(cc(c(n2)NC3CCCCC3N)C#N)C(=O)N |
