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Chemical structure of PCI-33380

GC30155

PCI-33380

Also known as N-[2-[4-[(E)-4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl]-3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanamide

PCI-33380 is an irreversible and selective Bruton's Tyrosine Kinase (BTK) inhibitor (fluorescent probe)

ChemicalCAS1022899-36-0MW855.78FormulaC46H52BF2N11O3
CAS number
1022899-36-0
Molecular weight
855.78
Formula
C46H52BF2N11O3
Solubility
DMSO ： ≥ 50 mg/mL (58·43 mM)
InChIKey
YUGFMNZIROEBNV-YRNVUSSQSA-N
Catalogue number
GC30155
Brand
GLPBIO
Computed properties PubChem CID 168008660 · TPSA 143 Ų · H-bond donors 2 · H-bond acceptors 12
TPSA
143 Ų
H-bond donors
2
H-bond acceptors
12
Rotatable bonds
13
Heavy atoms
63

SMILES [B-]1(N2C(=CC(=C2C=C3[N+]1=C(C=C3)CCC(=O)NCCN4CCN(CC4)C/C=C/C(=O)N5CCCC(C5)N6C7=NC=NC(=C7C(=N6)C8=CC=C(C=C8)OC9=CC=CC=C9)N)C)C)(F)F

Computed descriptors from PubChem (CID 168008660), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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