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(S)-Ibrutinib

CAS No.:
936563-97-2
Catalog Number:
AG00GX23
Molecular Formula:
Molecular Weight:
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Product Description
Catalog Number:
AG00GX23
Chemical Name:
(S)-Ibrutinib
CAS Number:
936563-97-2
MDL Number:
MFCD28385226
IUPAC Name:
1-[(3S)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
InChI:
InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m0/s1
InChI Key:
XYFPWWZEPKGCCK-SFHVURJKSA-N
Properties
Complexity:
678  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
1  
Defined Bond Stereocenter Count:
0
Exact Mass:
440.196g/mol
Formal Charge:
0
Heavy Atom Count:
33  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
440.507g/mol
Monoisotopic Mass:
440.196g/mol
Rotatable Bond Count:
5  
Topological Polar Surface Area:
99.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6  
Properties