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 3.06 ALOGPS
logS -3.5 ALOGPS
Water Solubility 9.53e-02 g/l ALOGPS
logP 3.23 ChemAxon
IUPAC Name 1-tert-butyl-3-(4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine ChemAxon
Traditional IUPAC Name 1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine ChemAxon
Molecular Weight 281.3556 ChemAxon
Monoisotopic Weight 281.164045633 ChemAxon
SMILES CC1=CC=C(C=C1)C1=NN(C2=C1C(N)=NC=N2)C(C)(C)C ChemAxon
Molecular Formula C16H19N5 ChemAxon
InChI InChI=1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19) ChemAxon
Polar Surface Area (PSA) 69.62 ChemAxon
Refractivity 96.53 ChemAxon
Polarizability 31.75 ChemAxon
Rotatable Bond Count 2 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 1 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 HCK : in Human
  • Proto-oncogene tyrosine-protein kinase receptor Ret : in Human