bis(4-methylbenzene-1-sulfonic acid); N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-yn-1-yl]quinazolin-6-yl}prop-2-enamide

• ChemBase ID: 73203
• Molecular Formular: C41H44ClFN6O7S2
• Molecular Mass: 851.4054632
• Monoisotopic Mass: 850.23854568
• SMILES: c1(c(cc2c(c1)c(ncn2)Nc1cc(c(cc1)F)Cl)C#CC(N1CCN(CC1)C)(C)C)NC(=O)C=C.c1c(ccc(c1)S(=O)(=O)O)C.c1c(ccc(c1)S(=O)(=O)O)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)O.Cc1ccc(cc1)S(=O)(=O)O.C=CC(=O)Nc1cc2c(ncnc2cc1C#CC(N1CCN(CC1)C)(C)C)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C27H28ClFN6O.2C7H8O3S/c1-5-25(36)33-23-16-20-24(30-17-31-26(20)32-19-6-7-22(29)21(28)15-19)14-18(23)8-9-27(2,3)35-12-10-34(4)11-13-35;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-7,14-17H,1,10-13H2,2-4H3,(H,33,36)(H,30,31,32);2*2-5H,1H3,(H,8,9,10)
• InChIKey: GTWJVFFZCKODEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(4-methylbenzene-1-sulfonic acid); N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-yn-1-yl]quinazolin-6-yl}prop-2-enamide
• IUPAC Traditional name: N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-yn-1-yl]quinazolin-6-yl}prop-2-enamide bis(para-toluene sulfonate)
• Synonyms: MP-412; AV-412

Database IDs

• CAS Number: 451493-31-5
• PubChem SID: 162038123
• PubChem CID: 11700696

CALCULATED PROPERTIES

• Acid pKa: 13.248921
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.6484463
• LogD (pH = 7.4): 4.419559
• Log P: 5.159708
• Molar Refractivity: 141.4138 cm^3
• Polarizability: 54.430214 Å^3
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C

Pharmacology Properties

• Target: EGFR(HER)

DETAILS

Selleck Chemicals - S2733

Related research area: Cancer

REFERENCES

• http://www.cancer.gov/drugdictionary?cdrid=513167