2-((9H-PURIN-6-YLTHIO)METHYL)-5-CHLORO-3-(2-METHOXYPHENYL)QUINAZOLIN-4(3H)-ONE

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.

Quinazolines

Organic compounds

Organoheterocyclic compounds

Naphthyridines

Quinazolines

Calculated Property

kind Value Source
logP 2.74 ALOGPS
logS -4.8 ALOGPS
Water Solubility 6.41e-03 g/l ALOGPS
logP 3.42 ChemAxon
IUPAC Name 5-chloro-3-(2-methoxyphenyl)-2-[(9H-purin-6-ylsulfanyl)methyl]-3,4-dihydroquinazolin-4-one ChemAxon
Traditional IUPAC Name 5-chloro-3-(2-methoxyphenyl)-2-[(9H-purin-6-ylsulfanyl)methyl]quinazolin-4-one ChemAxon
Molecular Weight 450.901 ChemAxon
Monoisotopic Weight 450.066572151 ChemAxon
SMILES COC1=CC=CC=C1N1C(=O)C2=C(Cl)C=CC=C2N=C1CSC1=C2N=CNC2=NC=N1 ChemAxon
Molecular Formula C21H15ClN6O2S ChemAxon
InChI InChI=1S/C21H15ClN6O2S/c1-30-15-8-3-2-7-14(15)28-16(27-13-6-4-5-12(22)17(13)21(28)29)9-31-20-18-19(24-10-23-18)25-11-26-20/h2-8,10-11H,9H2,1H3,(H,23,24,25,26) ChemAxon
InChIKey InChIKey=UMMYTDJYDSTEMB-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 96.36 ChemAxon
Refractivity 121.58 ChemAxon
Polarizability 44.03 ChemAxon
Rotatable Bond Count 4 ChemAxon
H Bond Acceptor Count 6 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest acidic) 9.91 ChemAxon
pKa (strongest basic) 3.88 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 5 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform : in Human
  • Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform : in Human