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CAT: 0926-FC64970Size: 0.25 gDry Ice: NoHazardous: No
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CAT#:0926-FC64970Size:0.25 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1202757-89-8
MDL Number
MFCD25976876
Smiles
COCCOC1=CC=C (C=C1) NC2=NC=C (C (=N2) NC3=CC (=CC=C3) NC (=O) C=C) F
Molecular Formula
C22H22FN5O3
Molecular Weight
423.44 g/mol
Controlled
No

Chemical Information

Spebrutinib

Spebrutinib has been used in trials studying the treatment of Rheumatoid Arthritis, Lymphoma, Large B-Cell, Diffuse, and Leukemia Lymphocytic Chronic B-Cell.

CAS Number1202757-89-8
PubChem CID59174488
IUPAC NameN-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
Molecular FormulaC22H22FN5O3
Molecular Weight423.4
XLogP3.6
Topological Polar Surface Area97.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Heavy Atom Count31
Formal Charge0
Complexity561
SMILES
COCCOC1=CC=C(C=C1)NC2=NC=C(C(=N2)NC3=CC(=CC=C3)NC(=O)C=C)F
InChI
InChI=1S/C22H22FN5O3/c1-3-20(29)25-16-5-4-6-17(13-16)26-21-19(23)14-24-22(28-21)27-15-7-9-18(10-8-15)31-12-11-30-2/h3-10,13-14H,1,11-12H2,2H3,(H,25,29)(H2,24,26,27,28)
InChIKey
KXBDTLQSDKGAEB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Spebrutinib
CAS: 1202757-89-8
CID: 59174488
Formula: C22H22FN5O3
MW: 423.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight423.4
XLogP33.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Exact Mass423.17066774
Monoisotopic Mass423.17066774
Topological Polar Surface Area97.4 Ų
Heavy Atom Count31
Formal Charge0
Complexity561
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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