2-(2-HYDROXYETHYLAMINO)-6-(3-CHLOROANILINO)-9-ISOPROPYLPURINE

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as purines and purine derivatives. These are aromatic heterocyclic compounds containing a purine moiety, which is formed a pyrimidine-ring ring fused to an imidazole ring.

Purines and purine derivatives

Organic compounds

Organoheterocyclic compounds

Imidazopyrimidines

Purines and purine derivatives

Calculated Property

kind Value Source
logP 2.21 ALOGPS
logS -3 ALOGPS
Water Solubility 3.07e-01 g/l ALOGPS
logP 2.14 ChemAxon
IUPAC Name 2-{[(6Z)-6-[(3-chlorophenyl)imino]-9-(propan-2-yl)-6,9-dihydro-3H-purin-2-yl]amino}ethan-1-ol ChemAxon
Traditional IUPAC Name 2-{[(6Z)-6-[(3-chlorophenyl)imino]-9-isopropyl-3H-purin-2-yl]amino}ethanol ChemAxon
Molecular Weight 346.815 ChemAxon
Monoisotopic Weight 346.130886967 ChemAxon
SMILES CC(C)N1C=NC2=C1NC(NCCO)=NC2=N/C1=CC=CC(Cl)=C1 ChemAxon
Molecular Formula C16H19ClN6O ChemAxon
InChI InChI=1S/C16H19ClN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22) ChemAxon
InChIKey InChIKey=XZEFMZCNXDQXOZ-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 86.83 ChemAxon
Refractivity 96.47 ChemAxon
Polarizability 36.98 ChemAxon
Rotatable Bond Count 5 ChemAxon
H Bond Acceptor Count 6 ChemAxon
H Bond Donor Count 3 ChemAxon
pKa (strongest acidic) 10.32 ChemAxon
pKa (strongest basic) 6.11 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

  • Casein kinase I isoform gamma-1 : in Human
  • Tyrosine-protein kinase Mer : in Human