8OR
Summary
| Name: | 2-[[(1S,2S)-2-azanylcyclohexyl]amino]-4-[(4-methylsulfonylphenyl)amino]-6H-pyrido[4,3-d]pyrimidin-5-one |
| Synonyms: | (1S,2S)-2-((4-((4-(methylsulfonyl)phenyl)amino)-5-oxo-5,6-dihydropyrido[4,3-d]pyrimidin-2-yl)amino)cyclohexan-1-aminium |
| Formula: | C20 H24 N6 O3 S |
| Formal charge: | 0 |
| Formula weight: | 428.508 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 2-[[(1~{S},2~{S})-2-azanylcyclohexyl]amino]-4-[(4-methylsulfonylphenyl)amino]-6~{H}-pyrido[4,3-d]pyrimidin-5-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C20H24N6O3S/c1-30(28,29)13-8-6-12(7-9-13)23-18-17-16(10-11-22-19(17)27)25-20(26-18)24-15-5-3-2-4-14(15)21/h6-11,14-15H,2-5,21H2,1H3,(H,22,27)(H2,23,24,25,26)/t14-,15-/m0/s1 |
| InChIKey | InChI | 1.03 | DVWCWBAFIKQUNR-GJZGRUSLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[S](=O)(=O)c1ccc(Nc2nc(N[C@H]3CCCC[C@@H]3N)nc4C=CNC(=O)c24)cc1 |
| SMILES | CACTVS | 3.385 | C[S](=O)(=O)c1ccc(Nc2nc(N[CH]3CCCC[CH]3N)nc4C=CNC(=O)c24)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CS(=O)(=O)c1ccc(cc1)Nc2c3c(nc(n2)N[C@H]4CCCC[C@@H]4N)C=CNC3=O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CS(=O)(=O)c1ccc(cc1)Nc2c3c(nc(n2)NC4CCCCC4N)C=CNC3=O |
