2-(2,6-DIFLUOROPHENOXY)-N-(2-FLUOROPHENYL)-9-ISOPROPYL-9H-PURIN-8-AMINE

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR’, where R and R’ are aryl groups.

Diarylethers

Organic compounds

Organooxygen compounds

Ethers

Diarylethers

Calculated Property

kind Value Source
logP 5.11 ALOGPS
logS -4.8 ALOGPS
Water Solubility 6.66e-03 g/l ALOGPS
logP 5.43 ChemAxon
IUPAC Name 2-(2,6-difluorophenoxy)-N-(2-fluorophenyl)-9-(propan-2-yl)-9H-purin-8-amine ChemAxon
Traditional IUPAC Name 2-(2,6-difluorophenoxy)-N-(2-fluorophenyl)-9-isopropylpurin-8-amine ChemAxon
Molecular Weight 399.3691 ChemAxon
Monoisotopic Weight 399.130694774 ChemAxon
SMILES CC(C)N1C(NC2=CC=CC=C2F)=NC2=CN=C(OC3=C(F)C=CC=C3F)N=C12 ChemAxon
Molecular Formula C20H16F3N5O ChemAxon
InChI InChI=1S/C20H16F3N5O/c1-11(2)28-18-16(26-19(28)25-15-9-4-3-6-12(15)21)10-24-20(27-18)29-17-13(22)7-5-8-14(17)23/h3-11H,1-2H3,(H,25,26) ChemAxon
InChIKey InChIKey=OGWSGDLIXOEZJG-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 64.86 ChemAxon
Refractivity 100.44 ChemAxon
Polarizability 38.11 ChemAxon
Rotatable Bond Count 5 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest acidic) 15.13 ChemAxon
pKa (strongest basic) 1.42 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 4 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 0 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Mitogen-activated protein kinase 14 : in Human