7-methoxy-4-(pyridin-3-yl)-6-[2-(quinolin-2-yl)ethoxy]quinazoline

• ChemBase ID: 173153
• Molecular Formular: C25H20N4O2
• Molecular Mass: 408.4519
• Monoisotopic Mass: 408.1586259
• SMILES: n1cnc2c(c1c1cnccc1)cc(c(c2)OC)OCCc1ccc2c(n1)cccc2
• Canonical SMILES: COc1cc2ncnc(c2cc1OCCc1ccc2c(n1)cccc2)c1cccnc1
• InChI: InChI=1S/C25H20N4O2/c1-30-23-14-22-20(25(28-16-27-22)18-6-4-11-26-15-18)13-24(23)31-12-10-19-9-8-17-5-2-3-7-21(17)29-19/h2-9,11,13-16H,10,12H2,1H3
• InChIKey: FVMVYWKWNZLMBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-4-(pyridin-3-yl)-6-[2-(quinolin-2-yl)ethoxy]quinazoline
• IUPAC Traditional name: 7-methoxy-4-(pyridin-3-yl)-6-[2-(quinolin-2-yl)ethoxy]quinazoline
• Synonyms: 7-methoxy-4-(3-pyridinyl)-6-[2-(2-quinolinyl)ethoxy]quinazoline; 7-Methoxy-4-(pyridin-3-yl)-6-[2-(quinolin-2-yl)ethoxy]quinazoline

Database IDs

• CAS Number: 1006890-01-2
• PubChem SID: 164229063
• PubChem CID: 24945707

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.0531683
• LogD (pH = 7.4): 4.1247735
• Log P: 4.1257358
• Molar Refractivity: 117.0453 cm^3
• Polarizability: 49.24055 Å^3
• Polar Surface Area: 70.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M267140

7-Methoxy-4-(pyridin-3-yl)-6-[2-(quinolin-2-yl)ethoxy]quinazoline is a potent and selective compound in the phosphodiesterase 10A (PDE10A) inhibitor lead series for schizophrenia therapy.

REFERENCES

• Helal, C.J. et al.: J. Med. Chem., 54, 4536 (2011)