A1BKH
Summary
| Name: | (1R,2S)-2-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]-N-methylcyclohexane-1-carboxamide |
| Formula: | C18 H20 F N5 O |
| Formal charge: | 0 |
| Formula weight: | 341.383 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (1R,2S)-2-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]-N-methylcyclohexane-1-carboxamide |
| OpenEye OEToolkits | 3.1.0.0 | (1~{R},2~{S})-2-[(7-fluoranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)amino]-~{N}-methyl-cyclohexane-1-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CNC(=O)C1CCCCC1Nc1ncnc2[NH]c3cc(F)ccc3c12 |
| InChI | InChI | 1.06 | InChI=1S/C18H20FN5O/c1-20-18(25)12-4-2-3-5-13(12)23-16-15-11-7-6-10(19)8-14(11)24-17(15)22-9-21-16/h6-9,12-13H,2-5H2,1H3,(H,20,25)(H2,21,22,23,24)/t12-,13+/m1/s1 |
| InChIKey | InChI | 1.06 | ZBDNRIOHABEATK-OLZOCXBDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)[C@@H]1CCCC[C@@H]1Nc2ncnc3[nH]c4cc(F)ccc4c23 |
| SMILES | CACTVS | 3.385 | CNC(=O)[CH]1CCCC[CH]1Nc2ncnc3[nH]c4cc(F)ccc4c23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CNC(=O)[C@@H]1CCCC[C@@H]1Nc2c3c4ccc(cc4[nH]c3ncn2)F |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CNC(=O)C1CCCCC1Nc2c3c4ccc(cc4[nH]c3ncn2)F |
