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Chemical structure of Inupadenant hydrochloride

GC73062

Inupadenant hydrochloride

Also known as 7-amino-10-[2-[4-[2,4-difluoro-5-[2-[(S)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one;hydrochloride

Inupadenant (EOS-850) drochloride is an orally active, highly selective A2A receptor antagonist

ChemicalCAS2411004-22-1MW641.11FormulaC25H27ClF2N8O4S2
CAS number
2411004-22-1
Molecular weight
641.11
Formula
C25H27ClF2N8O4S2
Solubility
DMSO ： 5 mg/mL (7·80 mM; ultrasonic and warming and heat to 60°C)
InChIKey
DDVRGKDOXQCEQN-YZNDQDBRSA-N
Catalogue number
GC73062
Brand
GLPBIO
Computed properties PubChem CID 155491112 · TPSA 180 Ų · H-bond donors 2 · H-bond acceptors 14
TPSA
180 Ų
H-bond donors
2
H-bond acceptors
14
Rotatable bonds
9
Heavy atoms
42

SMILES C[S@](=O)CCOC1=C(C=C(C(=C1)N2CCN(CC2)CCN3C4=C(C5=NC(=NN5C(=N4)N)C6=CC=CO6)SC3=O)F)F.Cl

Computed descriptors from PubChem (CID 155491112), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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