7KF
Summary
| Name: | 2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(3-methylphenyl)amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-one |
| Formula: | C19 H24 N6 O |
| Formal charge: | 0 |
| Formula weight: | 352.433 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(3-methylphenyl)amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-one |
| OpenEye OEToolkits | 2.0.6 | 2-[[(1~{R},2~{S})-2-azanylcyclohexyl]amino]-4-[(3-methylphenyl)amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c4cc(Nc2c1c(CNC1=O)nc(n2)NC3C(CCCC3)N)cc(C)c4 |
| InChI | InChI | 1.03 | InChI=1S/C19H24N6O/c1-11-5-4-6-12(9-11)22-17-16-15(10-21-18(16)26)24-19(25-17)23-14-8-3-2-7-13(14)20/h4-6,9,13-14H,2-3,7-8,10,20H2,1H3,(H,21,26)(H2,22,23,24,25)/t13-,14+/m0/s1 |
| InChIKey | InChI | 1.03 | VPNLOOYVNORYBV-UONOGXRCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)nc4CNC(=O)c24)c1 |
| SMILES | CACTVS | 3.385 | Cc1cccc(Nc2nc(N[CH]3CCCC[CH]3N)nc4CNC(=O)c24)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1cccc(c1)Nc2c3c(nc(n2)N[C@@H]4CCCC[C@@H]4N)CNC3=O |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1cccc(c1)Nc2c3c(nc(n2)NC4CCCCC4N)CNC3=O |
