Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as quinolines and derivatives. These are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.

Quinolines and derivatives

Organic compounds

Organoheterocyclic compounds

Quinolines and derivatives

Calculated Property

kind Value Source
logP 2.58 ALOGPS
logS -3.7 ALOGPS
Water Solubility 6.16e-02 g/l ALOGPS
logP 2.59 ChemAxon
IUPAC Name 1-(propan-2-yl)-3-(quinolin-6-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine ChemAxon
Traditional IUPAC Name 1-isopropyl-3-(quinolin-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine ChemAxon
Molecular Weight 304.3491 ChemAxon
Monoisotopic Weight 304.143644542 ChemAxon
SMILES CC(C)N1N=C(C2=C(N)N=CN=C12)C1=CC2=CC=CN=C2C=C1 ChemAxon
Molecular Formula C17H16N6 ChemAxon
InChI InChI=1S/C17H16N6/c1-10(2)23-17-14(16(18)20-9-21-17)15(22-23)12-5-6-13-11(8-12)4-3-7-19-13/h3-10H,1-2H3,(H2,18,20,21) ChemAxon
Polar Surface Area (PSA) 82.51 ChemAxon
Refractivity 100.77 ChemAxon
Polarizability 33.07 ChemAxon
Rotatable Bond Count 2 ChemAxon
H Bond Acceptor Count 5 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest acidic) 19.7 ChemAxon
pKa (strongest basic) 6.59 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 4 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Proto-oncogene tyrosine-protein kinase Src : in Human