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Chemical structure of Pirmitegravir

GC75126

Pirmitegravir

Also known as (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

Pirmitegravir is a potent and first-in-class inhibitor of allosteric integrase (ALLINI) that targets LEDGF/p75 binding site

ChemicalCAS2245231-10-9MW495.01FormulaC27H31ClN4O3
CAS number
2245231-10-9
Molecular weight
495.01
Formula
C27H31ClN4O3
Solubility
DMSO： 125 mg/mL (252·52 mM; Need ultrasonic)
InChIKey
GNRDGAWRAIJOSU-DEOSSOPVSA-N
Catalogue number
GC75126
Brand
GLPBIO
Computed properties PubChem CID 142435949 · XLogP 5 · TPSA 82.2 Ų · H-bond donors 1
XLogP
5
TPSA
82.2 Ų
H-bond donors
1
H-bond acceptors
5
Rotatable bonds
7
Heavy atoms
35

SMILES CC1=C(N(C2=NC(=C(C(=C12)C3=CC=C(C=C3)Cl)[C@@H](C(=O)O)OC(C)(C)C)C)CC4=CN(N=C4)C)C

Computed descriptors from PubChem (CID 142435949), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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