4-((1-Benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino)benzoic acid
Basic information
- CAS
333324-92-8- Standard SMILES
O=C(O)c1ccc(Nc2ncnc3c2cnn3Cc2ccccc2)cc1- InChIKey
UPDHHXUNXOCMQA-UHFFFAOYSA-N- Molecular formula
- C19H15N5O2
- Average molar mass
- 345.4 g/mol
- Monoisotopic mass
- 345.12257474
Names & identifiers
- Preferred name
- 4-((1-Benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino)benzoic acid
- IUPAC
- 4-[(1-benzylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid
Names & synonyms
333324-92-84-((1-Benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino)benzoic acid4-[(1-benzylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid4-[(1-benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid4-({1-BENZYLPYRAZOLO[3,4-D]PYRIMIDIN-4-YL}AMINO)BENZOIC ACIDChemDiv3_003719Oprea1_605454Oprea1_747781MLS000716950CHEMBL1371430DTXSID201331199HMS1483J01
Show more names
HMS2636P09HMS3362M22STK731136AKOS000663158IDI1_021629SMR000278467ST51182561Z57101386
Database identifiers
- CAS
333324-92-8- PubChem CID
- 845965
- DTXSID
DTXSID201331199- ChEMBL
CHEMBL1371430
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 92.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 477
Experimental & physicochemical properties
Solubility51 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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