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Substance Name: 2,4-Pyrimidinediamine, 6-(4-(benzo(b)thien-5-ylmethyl)-1-piperazinyl)-N,N'-di-2-propenyl-, (E)-2-butenedioate (1:1)
RN: 87813-85-2
InChIKey: VABFVTMSBMQUBI-WLHGVMLRSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C23-H28-N6-S.C4-H4-O4

Molecular Weight

  • 536.6538
 
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Names and Synonyms

Synonym

  • 1-(2,4-Bis-allylaminopyrimidin-6-yl)-4-(benzothien-5-ylmethyl)piperazine fumarate

Systematic Name

  • 2,4-Pyrimidinediamine, 6-(4-(benzo(b)thien-5-ylmethyl)-1-piperazinyl)-N,N'-di-2-propenyl-, (E)-2-butenedioate (1:1)

Registry Numbers

CAS Registry Number

  • 87813-85-2

System Generated Number

  • 0087813852

Molecular Formulas

Molecular Formula

  • C23-H28-N6-S.C4-H4-O4

Molecular Formula Fragments

  • C23-H28-N6-S
  • C4-H4-O4
  • COMPONENT

Structure Descriptors

InChI

1S/C23H28N6S.C4H4O4/c1-3-8-24-21-16-22(27-23(26-21)25-9-4-2)29-12-10-28(11-13-29)17-18-5-6-20-19(15-18)7-14-30-20;5-3(6)1-2-4(7)8/h3-7,14-16H,1-2,8-13,17H2,(H2,24,25,26,27);1-2H,(H,5,6)(H,7,8)/b;2-1+

InChIKey

VABFVTMSBMQUBI-WLHGVMLRSA-N

Smiles

C=CCNc1cc(nc(n1)NCC=C)N2CCN(CC2)Cc3ccc4c(c3)ccs4.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,