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Substance Name: 2,4-Pyrimidinediamine, 6-(4-((5-fluoro-2-benzofuranyl)methyl)-1-piperazinyl)-N,N'-di-2-propenyl-, (E)-2-butenedioate (1:1)
RN: 87813-89-6
InChIKey: PKQNSYMQXLNXHZ-WLHGVMLRSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C23-H27-F-N6-O.C4-H4-O4

Molecular Weight

  • 538.5769
 
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Names and Synonyms

Synonym

  • 1-(2,4-Bis-allylaminopyrimidin-6-yl)-4-((5-fluorobenzofuran-2-yl)methyl)piperazine fumarate

Systematic Name

  • 2,4-Pyrimidinediamine, 6-(4-((5-fluoro-2-benzofuranyl)methyl)-1-piperazinyl)-N,N'-di-2-propenyl-, (E)-2-butenedioate (1:1)

Registry Numbers

CAS Registry Number

  • 87813-89-6

System Generated Number

  • 0087813896

Molecular Formulas

Molecular Formula

  • C23-H27-F-N6-O.C4-H4-O4

Molecular Formula Fragments

  • C23-H27-F-N6-O
  • C4-H4-O4
  • COMPONENT

Structure Descriptors

InChI

1S/C23H27FN6O.C4H4O4/c1-3-7-25-21-15-22(28-23(27-21)26-8-4-2)30-11-9-29(10-12-30)16-19-14-17-13-18(24)5-6-20(17)31-19;5-3(6)1-2-4(7)8/h3-6,13-15H,1-2,7-12,16H2,(H2,25,26,27,28);1-2H,(H,5,6)(H,7,8)/b;2-1+

InChIKey

PKQNSYMQXLNXHZ-WLHGVMLRSA-N

Smiles

C=CCNc1cc(nc(n1)NCC=C)N2CCN(CC2)Cc3cc4cc(ccc4o3)F.C(=C/C(=O)O)\C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 100mg/kg (100mg/kg)   United States Patent Document. Vol. #4529729,