6-[5-({[2-(2H3)methanesulfonylethyl]amino}methyl)furan-2-yl]-N-(3-methyl-4-{[1,2,4]triazolo[1,5-a]pyridin-7-yloxy}phenyl)quinazolin-4-amine

• ChemBase ID: 160810
• Molecular Formular: C29H27N7O4S
• Molecular Mass: 569.63418
• Monoisotopic Mass: 569.18452338
• SMILES: n1cnc2c(c1Nc1cc(c(cc1)Oc1cc3n(cc1)ncn3)C)cc(cc2)c1ccc(o1)CNCCS(=O)(=O)C
• Canonical SMILES: Cc1cc(ccc1Oc1ccn2c(c1)ncn2)Nc1ncnc2c1cc(cc2)c1ccc(o1)CNCCS(=O)(=O)C
• InChI: InChI=1S/C29H27N7O4S/c1-19-13-21(4-7-26(19)39-22-9-11-36-28(15-22)32-18-34-36)35-29-24-14-20(3-6-25(24)31-17-33-29)27-8-5-23(40-27)16-30-10-12-41(2,37)38/h3-9,11,13-15,17-18,30H,10,12,16H2,1-2H3,(H,31,33,35)
• InChIKey: QVMNYGOVNWWFKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[5-({[2-(^2H₃)methanesulfonylethyl]amino}methyl)furan-2-yl]-N-(3-methyl-4-{[1,2,4]triazolo[1,5-a]pyridin-7-yloxy}phenyl)quinazolin-4-amine
• IUPAC Traditional name: 6-[5-({[2-(^2H₃)methanesulfonylethyl]amino}methyl)furan-2-yl]-N-(3-methyl-4-{[1,2,4]triazolo[1,5-a]pyridin-7-yloxy}phenyl)quinazolin-4-amine
• Synonyms: 6-[5-[[[2-(Methylsulfonyl)ethyl]amino]methyl]-2-furanyl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-4-quinazolinamine; ARRY 380; ARRY-380-d3

Database IDs

• PubChem SID: 162254945
• PubChem CID: 71313486

CALCULATED PROPERTIES

• Acid pKa: 16.262888
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.8223251
• LogD (pH = 7.4): 3.3167272
• Log P: 3.5302303
• Molar Refractivity: 166.2959 cm^3
• Polarizability: 61.813393 Å^3
• Polar Surface Area: 136.54 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - A774002

Labelled ARRY-380. ARRY-380 is an orally bioavailable inhibitor of the human epidermal growth factor receptor tyrosine kinase ErbB-2.