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Chemical structure of N-piperidine Ibrutinib hydrochloride

GC62255

N-piperidine Ibrutinib hydrochloride

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

N-piperidine Ibrutinib hydrochloride (Compound 1) is a reversible Ibrutinib derivative· N-piperidine Ibrutinib hydrochloride is a potent BTK inhibitor with IC50s of 51·0 and 30·7 nM for WT BTK and C481S BTK, respectively· N-piperidine Ibrutinib hydrochloride can be used as a BTK ligand in the synthesis of a series of PROTACs, such as SJF620· SJF620 is a potent PROTAC BTK degrader with a DC50 of 7·9 nM

ChemicalCAS2231747-18-3MW422.91FormulaC22H23ClN6O
CAS number
2231747-18-3
Molecular weight
422.91
Formula
C22H23ClN6O
Solubility
DMSO ： 100 mg/mL (236·46 mM; Need ultrasonic)
InChIKey
ORBFZIXZKIUECG-UHFFFAOYSA-N
Catalogue number
GC62255
Brand
GLPBIO
Computed properties PubChem CID 139465991 · 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 C1CNCCC1N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N.Cl

Computed descriptors from PubChem (CID 139465991), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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