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Substance Name: 1,3,5-Triazine-2,4-diamine, 6-(4-(benzo(b)thien-3-ylmethyl)-1-piperazinyl)-N,N'-di-2-propenyl-, (E)-2-butenedioate (1:1)
RN: 87813-77-2
InChIKey: JUESKGSUNFSQGG-WLHGVMLRSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C22-H27-N7-S.C4-H4-O4

Molecular Weight

  • 537.6419
 
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Names and Synonyms

Synonym

  • 1-(4,6-Bis-allylamino-s-triazin-2-yl)-4-(benzothien-3-ylmethyl)piperazine

Systematic Name

  • 1,3,5-Triazine-2,4-diamine, 6-(4-(benzo(b)thien-3-ylmethyl)-1-piperazinyl)-N,N'-di-2-propenyl-, (E)-2-butenedioate (1:1)

Registry Numbers

CAS Registry Number

  • 87813-77-2

System Generated Number

  • 0087813772

Molecular Formulas

Molecular Formula

  • C22-H27-N7-S.C4-H4-O4

Molecular Formula Fragments

  • C22-H27-N7-S
  • C4-H4-O4
  • COMPONENT

Structure Descriptors

InChI

1S/C22H27N7S.C4H4O4/c1-3-9-23-20-25-21(24-10-4-2)27-22(26-20)29-13-11-28(12-14-29)15-17-16-30-19-8-6-5-7-18(17)19;5-3(6)1-2-4(7)8/h3-8,16H,1-2,9-15H2,(H2,23,24,25,26,27);1-2H,(H,5,6)(H,7,8)/b;2-1+

InChIKey

JUESKGSUNFSQGG-WLHGVMLRSA-N

Smiles

C=CCNc1nc(nc(n1)N2CCN(CC2)Cc3csc4c3cccc4)NCC=C.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,