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Acalabrutinib Amide Impurity

CAT: 1596-AR-A08072-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-A08072-01Size:10 Units
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CAS Number
1420478-89-2
Synonyms
Benzyl (S) -2- (8-amino-1- (4- (pyridin-2-ylcarbamoyl) phenyl) imidazo[1,5-a]pyrazin-3-yl) pyrrolidine-1-carboxylate
Molecular Formula
C30H27N7O3
Molecular Weight
533.6
API Name
Acalabrutinib

Chemical Information

(S)-benzyl 2-(8-amino-1-(4-(pyridin-2-ylcarbamoyl)phenyl)imidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate
CAS Number1420478-89-2
PubChem CID71233862
IUPAC Namebenzyl (2S)-2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate
Molecular FormulaC30H27N7O3
Molecular Weight533.6
XLogP3.9
Topological Polar Surface Area128
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count40
Formal Charge0
Complexity862
SMILES
C1C[C@H](N(C1)C(=O)OCC2=CC=CC=C2)C3=NC(=C4N3C=CN=C4N)C5=CC=C(C=C5)C(=O)NC6=CC=CC=N6
InChI
InChI=1S/C30H27N7O3/c31-27-26-25(21-11-13-22(14-12-21)29(38)34-24-10-4-5-15-32-24)35-28(37(26)18-16-33-27)23-9-6-17-36(23)30(39)40-19-20-7-2-1-3-8-20/h1-5,7-8,10-16,18,23H,6,9,17,19H2,(H2,31,33)(H,32,34,38)/t23-/m0/s1
InChIKey
PBYIGYPMLIQOEW-QHCPKHFHSA-N
Chemical Structure
2D Structure
2D structure of (S)-benzyl 2-(8-amino-1-(4-(pyridin-2-ylcarbamoyl)phenyl)imidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate
CAS: 1420478-89-2
CID: 71233862
Formula: C30H27N7O3
MW: 533.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight533.6
XLogP33.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass533.21753775
Monoisotopic Mass533.21753775
Topological Polar Surface Area128 Ų
Heavy Atom Count40
Formal Charge0
Complexity862
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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