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Chemical structure of XMU-MP-3

GC39825

XMU-MP-3

Also known as N-[3-[2-[(2,5-dimethylpyrazol-3-yl)amino]-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

XMU-MP-3 is a potent non-covalent BTK inhibitor with IC50s of 10·7 nM and 17·0 nM for BTK WT and BTK C481S mutation in the presence of 10 μM ATP, respectively· XMU-MP-3 also induces apoptosis

ChemicalCAS2031152-08-4MW536.55FormulaC27H27F3N8O
CAS number
2031152-08-4
Molecular weight
536.55
Formula
C27H27F3N8O
Solubility
Soluble in DMSO
InChIKey
MCEWMWAJAOMTBE-UHFFFAOYSA-N
Catalogue number
GC39825
Brand
GLPBIO
Computed properties PubChem CID 122648639 · XLogP 5.2 · TPSA 91.2 Ų · H-bond donors 2
XLogP
5.2
TPSA
91.2 Ų
H-bond donors
2
H-bond acceptors
10
Rotatable bonds
5
Heavy atoms
39

SMILES CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC=C2)C(F)(F)F)N3CC4=CN=C(N=C4N(C3)C)NC5=CC(=NN5C)C

Computed descriptors from PubChem (CID 122648639), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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