A1BKO
Summary
| Name: | (1s,3s)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]-3-methylcyclobutan-1-ol |
| Formula: | C15 H15 F N4 O |
| Formal charge: | 0 |
| Formula weight: | 286.304 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (1s,3s)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]-3-methylcyclobutan-1-ol |
| OpenEye OEToolkits | 3.1.0.0 | 3-[(7-fluoranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)amino]-3-methyl-cyclobutan-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OC1CC(C)(C1)Nc1ncnc2[NH]c3cc(F)ccc3c12 |
| InChI | InChI | 1.06 | InChI=1S/C15H15FN4O/c1-15(5-9(21)6-15)20-14-12-10-3-2-8(16)4-11(10)19-13(12)17-7-18-14/h2-4,7,9,21H,5-6H2,1H3,(H2,17,18,19,20)/t9-,15+ |
| InChIKey | InChI | 1.06 | IQAXREQWKJSAIL-DXPFQBAHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@]1(C[C@@H](O)C1)Nc2ncnc3[nH]c4cc(F)ccc4c23 |
| SMILES | CACTVS | 3.385 | C[C]1(C[CH](O)C1)Nc2ncnc3[nH]c4cc(F)ccc4c23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC1(CC(C1)O)Nc2c3c4ccc(cc4[nH]c3ncn2)F |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC1(CC(C1)O)Nc2c3c4ccc(cc4[nH]c3ncn2)F |
