Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as pyrazolopyrimidines. These are compounds containing a pyrazolopyrimidine skeleton, which consists of a pyrazole fused to a pyrimidine. Pyrazole is 5-membered ring consisting of three carbon atoms and two adjacent nitrogen centers. Pyrimidine is 6-membered ring consisting of four carbon atoms and two adjacent nitrogen atoms at the 1- and 3- ring position.


Organic compounds

Organoheterocyclic compounds


Calculated Property

kind Value Source
logP 3.52 ALOGPS
logS -4 ALOGPS
Water Solubility 3.10e-02 g/l ALOGPS
logP 3.68 ChemAxon
IUPAC Name 1-tert-butyl-3-[(2,5-dimethylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine ChemAxon
Traditional IUPAC Name 1-tert-butyl-3-[(2,5-dimethylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine ChemAxon
Molecular Weight 309.4087 ChemAxon
Monoisotopic Weight 309.195345761 ChemAxon
SMILES CC1=CC=C(C)C(CC2=NN(C3=C2C(N)=NC=N3)C(C)(C)C)=C1 ChemAxon
Molecular Formula C18H23N5 ChemAxon
InChI InChI=1S/C18H23N5/c1-11-6-7-12(2)13(8-11)9-14-15-16(19)20-10-21-17(15)23(22-14)18(3,4)5/h6-8,10H,9H2,1-5H3,(H2,19,20,21) ChemAxon
Polar Surface Area (PSA) 69.62 ChemAxon
Refractivity 106.12 ChemAxon
Polarizability 34.99 ChemAxon
Rotatable Bond Count 3 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest acidic) 19.98 ChemAxon
pKa (strongest basic) 6.39 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

  • Androgen receptor : in Human