Basic information
- Standard SMILES
COc1cc(C#Cc2nn(C3CN(C(=O)OC(C)(C)C)C3)c3ncnc(N)c23)cc(OC)c1- InChIKey
GNJFZDIKVYMBAX-UHFFFAOYSA-N- Molecular formula
- C23H26N6O4
- Average molar mass
- 450.5 g/mol
- Monoisotopic mass
- 450.20155333
Names & identifiers
- Preferred name
- tert-butyl 3-(4-amino-3-((3,5-dimethoxyphenyl)ethynyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)azetidine-1-carboxylate
- IUPAC
- tert-butyl 3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate
Names & synonyms
SCHEMBL15345694GNJFZDIKVYMBAX-UHFFFAOYSA-NDB-153621tert-butyl 3-(4-amino-3-((3,5-dimethoxyphenyl)ethynyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)azetidine-1-carboxylate
Database identifiers
- PubChem CID
- 89870985
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 7
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 758
Related reactions
1 records
Compound notes
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