Basic information
- Standard SMILES
COC(=O)C(Br)C(Br)CC(Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F)C(C)(C)C- InChIKey
DOKMCBLRPZSACO-UHFFFAOYSA-N- Molecular formula
- C21H23Br2F2N5O2
- Average molar mass
- 575.2 g/mol
Names & identifiers
- Preferred name
- methyl 2,3-dibromo-5-((5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl)amino)-6,6-dimethylheptanoate
- IUPAC
- methyl 2,3-dibromo-5-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-6,6-dimethylheptanoate
Names & synonyms
SCHEMBL14677901DOKMCBLRPZSACO-UHFFFAOYSA-N(+/-)-methyl 2,3-dibromo-5-((5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl)amino)-6,6-dimethylheptanoatemethyl 2,3-dibromo-5-((5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl)amino)-6,6-dimethylheptanoate
Database identifiers
- PubChem CID
- 86714756
Properties
Computed structural properties
- XLogP
- 5.5
- Topological polar surface area
- 92.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 9
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 644
Related reactions
2 records
Compound notes
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