2-[4-[1-[(4-Methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]acetonitrile
Basic information
- CAS
612524-29-5- Standard SMILES
Cc1ccc(Cn2ncc3c(N4CCN(CC#N)CC4)ncnc32)cc1- InChIKey
UHUXIFJROIZDCO-UHFFFAOYSA-N- Molecular formula
- C19H21N7
- Average molar mass
- 347.4 g/mol
- Monoisotopic mass
- 347.1858437
Names & identifiers
- Preferred name
- 2-[4-[1-[(4-Methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]acetonitrile
- IUPAC
- 2-[4-[1-[(4-methylphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]acetonitrile
Names & synonyms
612524-29-52-(4-(1-(4-methylbenzyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl)acetonitrile2-[4-[1-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]acetonitrileMLS000718795CHEMBL1467917DTXSID601327629HMS2725A13STK101925AKOS000561889SMR000291063ST50056357SR-01000268368
Show more names
SR-01000268368-1{4-[1-(4-methylbenzyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl}acetonitrile2-(4-{1-[(4-methylphenyl)methyl]pyrazolo[4,5-e]pyrimidin-4-yl}piperazinyl)etha nenitrile(4-{1-[(4-Methylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazin-1-yl)acetonitrile
Database identifiers
- CAS
612524-29-5- PubChem CID
- 930594
- DTXSID
DTXSID601327629- ChEMBL
CHEMBL1467917
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 73.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 501
Experimental & physicochemical properties
Solubility47 [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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