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CAS 451493-31-5

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2-Propenamide, N-[4-[(3-chloro-4-fluorophenyl)amino]-7-[3-methyl-3-(4-methyl-1-piperazinyl)-1-butyn-1-yl]-6-quinazolinyl]-, 4-methylbenzenesulfonate (1:2)

Description:
2-Propenamide, N-[4-[(3-chloro-4-fluorophenyl)amino]-7-[3-methyl-3-(4-methyl-1-piperazinyl)-1-butyn-1-yl]-6-quinazolinyl]-, 4-methylbenzenesulfonate (1:2), with CAS number 451493-31-5, is a complex organic compound characterized by its unique structural features, including a quinazoline core and various functional groups. This compound exhibits properties typical of amides and sulfonates, such as potential solubility in polar solvents and the ability to form hydrogen bonds due to the presence of amine and sulfonate groups. The presence of halogen substituents, specifically chlorine and fluorine, may influence its reactivity and biological activity. Additionally, the piperazine moiety suggests potential interactions with biological targets, making it of interest in medicinal chemistry. The compound's molecular structure indicates it may have applications in pharmaceuticals, particularly in the development of targeted therapies. However, specific physical properties such as melting point, boiling point, and solubility would require empirical measurement or detailed literature references for precise characterization.
Formula:C27H28ClFN6O·2C7H8O3S
InChI:InChI=1S/C27H28ClFN6O.C7H8O3S/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;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);2-5H,1H3,(H,8,9,10)
InChI key:InChIKey=YTEQVKXIDXBUOT-UHFFFAOYSA-N
SMILES:N(C=1C2=C(C=C(C#CC(C)(C)N3CCN(C)CC3)C(NC(C=C)=O)=C2)N=CN1)C4=CC(Cl)=C(F)C=C4.S(=O)(=O)(O)C1=CC=C(C)C=C1
Synonyms:
  • AV 412
  • 2-Propenamide, N-[4-[(3-chloro-4-fluorophenyl)amino]-7-[3-methyl-3-(4-methyl-1-piperazinyl)-1-butynyl]-6-quinazolinyl]-, bis(4-methylbenzenesulfonate)
  • MP 412
  • 2-Propenamide, N-[4-[(3-chloro-4-fluorophenyl)amino]-7-[3-methyl-3-(4-methyl-1-piperazinyl)-1-butyn-1-yl]-6-quinazolinyl]-, 4-methylbenzenesulfonate (1:2)
  • AV 412 tosylate
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