N4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-N6-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]quinazoline-4,6-diamine

• ChemBase ID: 312770
• Molecular Formular: C22H19ClN6O2S
• Molecular Mass: 466.94326
• Monoisotopic Mass: 466.09787256
• SMILES: c12c(c(ncn1)Nc1cc(c(cc1)OCc1sccn1)Cl)cc(cc2)NC1=N[C@@H](CO1)C
• Canonical SMILES: C[C@@H]1COC(=N1)Nc1ccc2c(c1)c(ncn2)Nc1ccc(c(c1)Cl)OCc1nccs1
• InChI: InChI=1S/C22H19ClN6O2S/c1-13-10-31-22(27-13)29-14-2-4-18-16(8-14)21(26-12-25-18)28-15-3-5-19(17(23)9-15)30-11-20-24-6-7-32-20/h2-9,12-13H,10-11H2,1H3,(H,27,29)(H,25,26,28)/t13-/m1/s1
• InChIKey: UWXSAYUXVSFDBQ-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-N6-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]quinazoline-4,6-diamine
• IUPAC Traditional name: N4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-N6-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]quinazoline-4,6-diamine
• Synonyms: ARRY334543

Database IDs

• CAS Number: 845272-21-1

CALCULATED PROPERTIES

• Acid pKa: 16.642014
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 4.612084
• LogD (pH = 7.4): 4.66685
• Log P: 4.667574
• Molar Refractivity: 124.1753 cm^3
• Polarizability: 47.757698 Å^3
• Polar Surface Area: 93.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: EGFR

Product Information

• Salt Data: Free Base