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ARQ 531

CAT: 0013-GTR19175218-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19175218-01Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
ARQ 531
CAS Number
2095393-15-8
Product Name Alternative
ARQ 531, ARQ531, ARQ-531, Btk, C481S-BTK, Bruton tyrosine kinase, inhibit, MK1026, MK-1026, MK 1026, Inhibitor, WT-BTK
Field of Research
Cardiovascular Research, Signal Transduction
Purity
98.68% (May vary between batches)
Solubility
10% DMSO+40% PEG300+5% Tween 80+45% Saline:2 mg/mL (4.18 mM) ; DMSO:50 mg/mL (104.4 mM)
Smiles
OC[C@@H]1CC[C@H] (CO1) Nc1ncnc2[nH]cc (C (=O) c3ccc (Oc4ccccc4) cc3Cl) c12
Molecular Formula
C25H23ClN4O4
Molecular Weight
478.93
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Nemtabrutinib

Nemtabrutinib is under investigation in clinical trial NCT05624554 (A Study of Nemtabrutinib vs Chemoimmunotherapy for Participants With Previously Untreated Chronic Lymphocytic Leukemia/small Lymphocytic Lymphoma (CLL/SLL) Without TP53 Aberrations (MK-1026-008, BELLWAVE-008)).

CAS Number2095393-15-8
PubChem CID129045720
IUPAC Name(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
Molecular FormulaC25H23ClN4O4
Molecular Weight478.9
XLogP4.3
Topological Polar Surface Area109
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count34
Formal Charge0
Complexity681
SMILES
C1C[C@H](OC[C@@H]1NC2=NC=NC3=C2C(=CN3)C(=O)C4=C(C=C(C=C4)OC5=CC=CC=C5)Cl)CO
InChI
InChI=1S/C25H23ClN4O4/c26-21-10-17(34-16-4-2-1-3-5-16)8-9-19(21)23(32)20-11-27-24-22(20)25(29-14-28-24)30-15-6-7-18(12-31)33-13-15/h1-5,8-11,14-15,18,31H,6-7,12-13H2,(H2,27,28,29,30)/t15-,18+/m1/s1
InChIKey
JSFCZQSJQXFJDS-QAPCUYQASA-N
Chemical Structure
2D Structure
2D structure of Nemtabrutinib
CAS: 2095393-15-8
CID: 129045720
Formula: C25H23ClN4O4
MW: 478.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight478.9
XLogP34.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass478.1407829
Monoisotopic Mass478.1407829
Topological Polar Surface Area109 Ų
Heavy Atom Count34
Formal Charge0
Complexity681
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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