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| IUPAC Name: | 8-bromo-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione |
| Description: | An impurity of Linagliptin, a novel potent and selective dipeptidyl peptidase-4 (DPP-4) inhibitor with potential use in the treatment of type 2 diabetes. |
| Molecular Weight: | 453.29 |
| Molecular Formula: | C20H17BrN6O2 |
| Canonical SMILES: | CC#CCN1C2=C(N=C1Br)N(C(=O)N(C2=O)CC3=NC4=CC=CC=C4C(=N3)C)C |
| InChI: | InChI=1S/C20H17BrN6O2/c1-4-5-10-26-16-17(24-19(26)21)25(3)20(29)27(18(16)28)11-15-22-12(2)13-8-6-7-9-14(13)23-15/h6-9H,10-11H2,1-3H3 |
| InChI Key: | RCZJXCXNYGHNSR-UHFFFAOYSA-N |
| Boiling Point: | 558.8±60.0 °C at 760 mmHg |
| Melting Point: | >255°C (dec.) |
| Purity: | 98% |
| Density: | 1.6±0.1 g/cm3 |
| Solubility: | Soluble in DMSO (Slightly, Heated, Sonicated), Methanol (Very Slightly, Heated, Sonicated) |
| Appearance: | White to Pale Yellow Solid |
| Storage: | Store at -20°C |
| MDL: | MFCD18642578 |
| LogP: | 1.98240 |
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