1-tert-butyl-3-(3-methylbenzyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

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.

Pyrazolopyrimidines

Organic compounds

Organoheterocyclic compounds

Pyrazolopyrimidines

Calculated Property

kind Value Source
logP 3.38 ALOGPS
logS -3.8 ALOGPS
Water Solubility 5.09e-02 g/l ALOGPS
logP 3.16 ChemAxon
IUPAC Name 1-tert-butyl-3-[(3-methylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine ChemAxon
Traditional IUPAC Name 1-tert-butyl-3-[(3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine ChemAxon
Molecular Weight 295.3821 ChemAxon
Monoisotopic Weight 295.179695697 ChemAxon
SMILES CC1=CC(CC2=NN(C3=C2C(N)=NC=N3)C(C)(C)C)=CC=C1 ChemAxon
Molecular Formula C17H21N5 ChemAxon
InChI InChI=1S/C17H21N5/c1-11-6-5-7-12(8-11)9-13-14-15(18)19-10-20-16(14)22(21-13)17(2,3)4/h5-8,10H,9H2,1-4H3,(H2,18,19,20) ChemAxon
InChIKey InChIKey=FYCOTGCSHZKHPR-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 69.62 ChemAxon
Refractivity 101.08 ChemAxon
Polarizability 32.93 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

  • Calcium/calmodulin-dependent protein kinase type II subunit gamma : in Human