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Acalabrutinib Impurity 1

CAT: 1596-AR-A05278-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-A05278-01Size:10 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2230757-47-6
Synonyms
4- (8-amino-3- (4- (but-2-ynamido) butanoyl) imidazo[1,5-a]pyrazin-1-yl) -N- (pyridin-2-yl) benzamide
Molecular Formula
C26H23N7O3
Molecular Weight
481.52
API Name
Acalabrutinib

Chemical Information

4-[8-Amino-3-[4-(but-2-ynoylamino)butanoyl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CAS Number2230757-47-6
PubChem CID135177281
IUPAC Name4-[8-amino-3-[4-(but-2-ynoylamino)butanoyl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
Molecular FormulaC26H23N7O3
Molecular Weight481.5
XLogP2.8
Topological Polar Surface Area144
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count36
Formal Charge0
Complexity860
SMILES
CC#CC(=O)NCCCC(=O)C1=NC(=C2N1C=CN=C2N)C3=CC=C(C=C3)C(=O)NC4=CC=CC=N4
InChI
InChI=1S/C26H23N7O3/c1-2-6-21(35)29-14-5-7-19(34)25-32-22(23-24(27)30-15-16-33(23)25)17-9-11-18(12-10-17)26(36)31-20-8-3-4-13-28-20/h3-4,8-13,15-16H,5,7,14H2,1H3,(H2,27,30)(H,29,35)(H,28,31,36)
InChIKey
XZAATUBTUPPERZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-[8-Amino-3-[4-(but-2-ynoylamino)butanoyl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CAS: 2230757-47-6
CID: 135177281
Formula: C26H23N7O3
MW: 481.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight481.5
XLogP32.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass481.18623762
Monoisotopic Mass481.18623762
Topological Polar Surface Area144 Ų
Heavy Atom Count36
Formal Charge0
Complexity860
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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