OGH
Summary
| Name: | 4-[(1~{S},5~{R})-6-azanyl-3-azabicyclo[3.1.0]hexan-3-yl]-6-fluoranyl-~{N}-methyl-2-(2-methylpyrimidin-5-yl)oxy-9~{H}-pyrimido[4,5-b]indol-8-amine |
| Formula: | C21 H21 F N8 O |
| Formal charge: | 0 |
| Formula weight: | 420.443 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[(1~{S},5~{R})-6-azanyl-3-azabicyclo[3.1.0]hexan-3-yl]-6-fluoranyl-~{N}-methyl-2-(2-methylpyrimidin-5-yl)oxy-9~{H}-pyrimido[4,5-b]indol-8-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C21H21FN8O/c1-9-25-5-11(6-26-9)31-21-28-19-16(12-3-10(22)4-15(24-2)18(12)27-19)20(29-21)30-7-13-14(8-30)17(13)23/h3-6,13-14,17,24H,7-8,23H2,1-2H3,(H,27,28,29)/t13-,14+,17+ |
| InChIKey | InChI | 1.03 | GOOKXTQTAFDVNH-HALDLXJZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNc1cc(F)cc2c1[nH]c3nc(Oc4cnc(C)nc4)nc(N5C[C@H]6C(N)[C@H]6C5)c23 |
| SMILES | CACTVS | 3.385 | CNc1cc(F)cc2c1[nH]c3nc(Oc4cnc(C)nc4)nc(N5C[CH]6C(N)[CH]6C5)c23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ncc(cn1)Oc2nc3c(c4cc(cc(c4[nH]3)NC)F)c(n2)N5C[C@@H]6[C@H](C5)C6N |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ncc(cn1)Oc2nc3c(c4cc(cc(c4[nH]3)NC)F)c(n2)N5CC6C(C5)C6N |
