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Vecabrutinib

CAT: 0127-BUP09302-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP09302-02Size:5 mg
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CAS Number
1510829-06-7
Synonyms
SNS-062
Purity
=98%
Smiles
NC(=O)[C@H]1CCN(C[C@@H]1N1CCC[C@@H](Nc2cc(Cl)cc(c2)C(F)(F)F)C1=O)c1ncnc(N)c1F

Chemical Information

Vecabrutinib

Vecabrutinib is under investigation in clinical trial NCT03037645 (Safety, PK, PD, and Antitumor Activity of Vecabrutinib (SNS-062) in B Lymphoid Cancers).

CAS Number1510829-06-7
PubChem CID72547837
IUPAC Name(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[(3R)-3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]piperidine-4-carboxamide
Molecular FormulaC22H24ClF4N7O2
Molecular Weight529.9
XLogP2.7
Topological Polar Surface Area130
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Heavy Atom Count36
Formal Charge0
Complexity809
SMILES
C1C[C@H](C(=O)N(C1)[C@H]2CN(CC[C@@H]2C(=O)N)C3=NC=NC(=C3F)N)NC4=CC(=CC(=C4)C(F)(F)F)Cl
InChI
InChI=1S/C22H24ClF4N7O2/c23-12-6-11(22(25,26)27)7-13(8-12)32-15-2-1-4-34(21(15)36)16-9-33(5-3-14(16)19(29)35)20-17(24)18(28)30-10-31-20/h6-8,10,14-16,32H,1-5,9H2,(H2,29,35)(H2,28,30,31)/t14-,15+,16-/m0/s1
InChIKey
QLRRJMOBVVGXEJ-XHSDSOJGSA-N
Chemical Structure
2D Structure
2D structure of Vecabrutinib
CAS: 1510829-06-7
CID: 72547837
Formula: C22H24ClF4N7O2
MW: 529.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight529.9
XLogP32.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Exact Mass529.1616134
Monoisotopic Mass529.1616134
Topological Polar Surface Area130 Ų
Heavy Atom Count36
Formal Charge0
Complexity809
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5755691Vecabrutinib
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A17189-5Vecabrutinib 5mg
A17189-50Vecabrutinib 50mg
A17189-10Vecabrutinib 10mg
AR-R02027-01Vecabrutinib-d4
A17189-1Vecabrutinib 1mg
A17189-100Vecabrutinib 100mg

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