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CHMFL-BTK-01

CAT: 0013-GTR19203500-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19203500-03Size:100 mg
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Description
CHMFL-BTK-01 is a potent and irreversible Bruton's tyrosine kinase (BTK) inhibitor with an IC50 of 7 nM, effectively suppressing its Y223 autophosphorylation. This compound is a valuable chemical probe for studying BTK-dependent signaling in B-cell malignancies and autoimmune disease models, both in cellular and in vivo contexts.
CAS Number
2095280-64-9
Field of Research
Cardiovascular Research, Cell Biology, Signal Transduction
Smiles
C (=O) (C1=C (NC (C=C) =O) C=C (NC2=CC (=CN (C) C2=O) C3=C (C) C (NC (=O) C4=CC=C (C (C) (C) C) C=C4) =CC=C3) C=C1) N5CCOCC5
Molecular Formula
C38H41N5O5
Molecular Weight
647.76
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

N-(3-(5-((3-acrylamido-4-(morpholine-4-carbonyl)phenyl)amino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-methylphenyl)-4-(tert-butyl)benzamide

structure in first source

CAS Number2095280-64-9
PubChem CID129896681
IUPAC Name4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]benzamide
Molecular FormulaC38H41N5O5
Molecular Weight647.8
XLogP5.6
Topological Polar Surface Area120
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count48
Formal Charge0
Complexity1270
SMILES
CC1=C(C=CC=C1NC(=O)C2=CC=C(C=C2)C(C)(C)C)C3=CN(C(=O)C(=C3)NC4=CC(=C(C=C4)C(=O)N5CCOCC5)NC(=O)C=C)C
InChI
InChI=1S/C38H41N5O5/c1-7-34(44)40-32-22-28(15-16-30(32)36(46)43-17-19-48-20-18-43)39-33-21-26(23-42(6)37(33)47)29-9-8-10-31(24(29)2)41-35(45)25-11-13-27(14-12-25)38(3,4)5/h7-16,21-23,39H,1,17-20H2,2-6H3,(H,40,44)(H,41,45)
InChIKey
UBXBHXGYYBYXOB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(3-(5-((3-acrylamido-4-(morpholine-4-carbonyl)phenyl)amino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-methylphenyl)-4-(tert-butyl)benzamide
CAS: 2095280-64-9
CID: 129896681
Formula: C38H41N5O5
MW: 647.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight647.8
XLogP35.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass647.31076943
Monoisotopic Mass647.31076943
Topological Polar Surface Area120 Ų
Heavy Atom Count48
Formal Charge0
Complexity1270
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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