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Chemical structure of Btk inhibitor 1 R enantiomer hydrochloride

GC35563

Btk inhibitor 1 R enantiomer hydrochloride

Also known as 3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride

Btk inhibitor 1 R enantiomer hydrochloride is an impurity of Ibrutinib· IBT6A can be used in synthesis of IBT6A Ibrutinib dimer and IBT6A adduct· Ibrutinib is a selective, irreversible Btk inhibitor with an IC50 of 0·5 nM

ChemicalCAS1553977-42-6MW422.91FormulaC22H23ClN6O
CAS number
1553977-42-6
Molecular weight
422.91
Formula
C22H23ClN6O
Solubility
Soluble in DMSO
InChIKey
ATLAMSZMAHXMSQ-PKLMIRHRSA-N
Catalogue number
GC35563
Brand
GLPBIO
Computed properties PubChem CID 78357770 · TPSA 90.9 Ų · H-bond donors 3 · H-bond acceptors 6
TPSA
90.9 Ų
H-bond donors
3
H-bond acceptors
6
Rotatable bonds
4
Heavy atoms
30

SMILES C1C[C@H](CNC1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N.Cl

Computed descriptors from PubChem (CID 78357770), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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