Basic information
- CAS
2055071-93-5- Standard SMILES
COc1nc(OC)c2c(C(O)C(F)(F)F)nn(C(C)c3ccc(C(C)(C)C)cc3)c2n1- InChIKey
VQXBEUHDRQUPCT-UHFFFAOYSA-N- Molecular formula
- C21H25F3N4O3
- Average molar mass
- 438.4 g/mol
- Monoisotopic mass
- 438.18787516
Names & identifiers
- Preferred name
- 1-[1-[1-(4-Tert-butylphenyl)ethyl]-4,6-dimethoxypyrazolo[3,4-d]pyrimidin-3-yl]-2,2,2-trifluoroethanol
- IUPAC
- 1-[1-[1-(4-tert-butylphenyl)ethyl]-4,6-dimethoxypyrazolo[5,4-d]pyrimidin-3-yl]-2,2,2-trifluoroethanol
Names & synonyms
SCHEMBL18290650VQXBEUHDRQUPCT-UHFFFAOYSA-NDTXSID3011062721-[1-[1-(4-Tert-butylphenyl)ethyl]-4,6-dimethoxypyrazolo[3,4-d]pyrimidin-3-yl]-2,2,2-trifluoroethanol1H-Pyrazolo[3,4-d]pyrimidine-3-methanol, 1-[1-[4-(1,1-dimethylethyl)phenyl]ethyl]-4,6-dimethoxy-I+/--(trifluoromethyl)-2055071-93-5
Database identifiers
- CAS
2055071-93-5- PubChem CID
- 124115995
- DTXSID
DTXSID301106272
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 82.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 6
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 595
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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