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Chemical structure of Btk inhibitor 1

GC35561

Btk inhibitor 1

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

Btk inhibitor 1 is a racemate of IBT6A· IBT6A 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

ChemicalCAS1412418-47-3MW386.45FormulaC22H22N6O
CAS number
1412418-47-3
Molecular weight
386.45
Formula
C22H22N6O
Solubility
DMSO： 50 mg/mL (129·38 mM)
InChIKey
GPSQYTDPBDNDGI-UHFFFAOYSA-N
Catalogue number
GC35561
Brand
GLPBIO
Computed properties PubChem CID 67095487 · XLogP 3.1 · TPSA 90.9 Ų · H-bond donors 2
XLogP
3.1
TPSA
90.9 Ų
H-bond donors
2
H-bond acceptors
6
Rotatable bonds
4
Heavy atoms
29

SMILES C1CC(CNC1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N

Computed descriptors from PubChem (CID 67095487), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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