1-cyclobutyl-3-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

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.

Phenylpyrazoles

Organic compounds

Organoheterocyclic compounds

Azoles

Pyrazoles

Calculated Property

kind Value Source
logP 2.73 ALOGPS
logS -3.3 ALOGPS
Water Solubility 1.61e-01 g/l ALOGPS
logP 2.26 ChemAxon
IUPAC Name 1-cyclobutyl-3-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine ChemAxon
Traditional IUPAC Name 1-cyclobutyl-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine ChemAxon
Molecular Weight 325.3651 ChemAxon
Monoisotopic Weight 325.153874877 ChemAxon
SMILES COC1=C(OC)C=C(C=C1)C1=NN(C2CCC2)C2=NC=NC(N)=C12 ChemAxon
Molecular Formula C17H19N5O2 ChemAxon
InChI InChI=1S/C17H19N5O2/c1-23-12-7-6-10(8-13(12)24-2)15-14-16(18)19-9-20-17(14)22(21-15)11-4-3-5-11/h6-9,11H,3-5H2,1-2H3,(H2,18,19,20) ChemAxon
InChIKey InChIKey=ITOYZJGFTNTKKR-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 88.08 ChemAxon
Refractivity 102.42 ChemAxon
Polarizability 35.03 ChemAxon
Rotatable Bond Count 4 ChemAxon
H Bond Acceptor Count 6 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest acidic) 19.7 ChemAxon
pKa (strongest basic) 6.58 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