8GQ
Summary
| Name: | pyrazolo-pyrimidine macrocycle |
| Formula: | C25 H25 N7 O4 |
| Formal charge: | 0 |
| Formula weight: | 487.511 Da |
| Component type: | NON-POLYMER |
| Ambiguous Chemistry Warning: | The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution. |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C25H25N7O4/c26-11-16-12-27-32-22-10-21(29-25(16)32)31-13-19(9-18(31)14-33)35-5-1-2-6-36-20-8-17(28-22)7-15-3-4-23(34)30-24(15)20/h1-2,7-8,10,12,18-19,28,33H,3-6,9,13-14H2,(H,30,34)/b2-1+/t18-,19-/m0/s1 |
| InChIKey | InChI | 1.03 | SABLEOBBNNRHAD-WNJMFGOSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@@H]1C[C@H]2C[N@@]1c3cc(Nc4cc5CCC(=O)Nc5c(OC\C=C\CO2)c4)n6ncc(C#N)c6n3 |
| SMILES | CACTVS | 3.385 | OC[CH]1C[CH]2C[N]1c3cc(Nc4cc5CCC(=O)Nc5c(OCC=CCO2)c4)n6ncc(C#N)c6n3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1c2cc(c3c1CCC(=O)N3)OC/C=C/CO[C@H]4C[C@H](N(C4)c5cc(n6c(n5)c(cn6)C#N)N2)CO |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1c2cc(c3c1CCC(=O)N3)OCC=CCOC4CC(N(C4)c5cc(n6c(n5)c(cn6)C#N)N2)CO |
