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Chemical structure of Werner syndrome RecQ helicase-IN-2

GC73194

Werner syndrome RecQ helicase-IN-2

Also known as 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide

Werner syndrome RecQ helicase-IN-2 (example 57) is a potent Werner syndrome RecQ DNA helicase enzyme (WRN) inhibitor and can be used in cancer research

ChemicalCAS2869954-51-6MW681.66FormulaC32H34F3N9O5
CAS number
2869954-51-6
Molecular weight
681.66
Formula
C32H34F3N9O5
Solubility
DMSO ： 50 mg/mL (73·35 mM; ultrasonic and warming and heat to 60°C)
InChIKey
FHYSHYIPBJMLRM-UHFFFAOYSA-N
Catalogue number
GC73194
Brand
GLPBIO
Computed properties PubChem CID 166140819 · XLogP 3.7 · TPSA 159 Ų · H-bond donors 2
XLogP
3.7
TPSA
159 Ų
H-bond donors
2
H-bond acceptors
14
Rotatable bonds
7
Heavy atoms
49

SMILES CCC1=C(C(=O)N2C(=NC(=N2)C3=CCOCC3)N1CC(=O)NC4=C(C=C(C=C4)C(F)(F)F)C)N5CCN(CC5)C(=O)C6=NC=NC(=C6O)C

Computed descriptors from PubChem (CID 166140819), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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