Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.


Organic compounds

Organoheterocyclic compounds



Calculated Property

kind Value Source
logP 0.49 ALOGPS
logS -4.2 ALOGPS
Water Solubility 2.03e-02 g/l ALOGPS
logP 3.32 ChemAxon
IUPAC Name 4-amino-1-tert-butyl-3-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-2-ium ChemAxon
Traditional IUPAC Name 4-amino-1-tert-butyl-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-2-ium ChemAxon
Molecular Weight 302.782 ChemAxon
Monoisotopic Weight 302.117248276 ChemAxon
SMILES CC(C)(C)N1[NH+]=C(C2=C1N=CN=C2N)C1=CC=C(Cl)C=C1 ChemAxon
Molecular Formula C15H17ClN5 ChemAxon
InChI InChI=1S/C15H16ClN5/c1-15(2,3)21-14-11(13(17)18-8-19-14)12(20-21)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H2,17,18,19)/p+1 ChemAxon
Polar Surface Area (PSA) 70.87 ChemAxon
Refractivity 107.19 ChemAxon
Polarizability 32.15 ChemAxon
Rotatable Bond Count 2 ChemAxon
H Bond Acceptor Count 3 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 19.69 ChemAxon
pKa (strongest basic) 6.57 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Tyrosine-protein kinase Lck : in Human
  • Tyrosine-protein kinase Lyn : in Human
  • Proto-oncogene tyrosine-protein kinase Src : in Human