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Details

Stereochemistry ABSOLUTE
Molecular Formula C25H24N6O2
Molecular Weight 440.4971
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of IBRUTINIB, (S)-

SMILES

NC1=C2C(=NC=N1)N(N=C2C3=CC=C(OC4=CC=CC=C4)C=C3)[C@H]5CCCN(C5)C(=O)C=C

InChI

InChIKey=XYFPWWZEPKGCCK-SFHVURJKSA-N
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

HIDE SMILES / InChI

Molecular Formula C25H24N6O2
Molecular Weight 440.4971
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 1 / 1
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Thu Jul 06 23:56:38 UTC 2023
Edited
by admin
on Thu Jul 06 23:56:38 UTC 2023
Record UNII
Y6K7EN3Q6V
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
IBRUTINIB, (S)-
Common Name English
1-((3S)-3-(4-AMINO-3-(4-PHENOXYPHENYL)PYRAZOLO(3,4-D)PYRIMIDIN-1-YL)PIPERIDIN-1-YL)PROP-2-EN-1-ONE
Common Name English
1-((3S)-3-(4-AMINO-3-(4-PHENOXYPHENYL)-1H-PYRAZOLO(3,4-D)PYRIMIDIN-1-YL)-1-PIPERIDINYL)-2-PROPEN-1-ONE
Common Name English
2-PROPEN-1-ONE, 1-((3S)-3-(4-AMINO-3-(4-PHENOXYPHENYL)-1H-PYRAZOLO(3,4-D)PYRIMIDIN-1-YL)-1-PIPERIDINYL)-
Common Name English
Code System Code Type Description
EPA CompTox
DTXSID901112629
Created by admin on Thu Jul 06 23:56:38 UTC 2023 , Edited by admin on Thu Jul 06 23:56:38 UTC 2023
PRIMARY
CAS
936563-97-2
Created by admin on Thu Jul 06 23:56:38 UTC 2023 , Edited by admin on Thu Jul 06 23:56:38 UTC 2023
PRIMARY
PUBCHEM
24821023
Created by admin on Thu Jul 06 23:56:38 UTC 2023 , Edited by admin on Thu Jul 06 23:56:38 UTC 2023
PRIMARY
FDA UNII
Y6K7EN3Q6V
Created by admin on Thu Jul 06 23:56:38 UTC 2023 , Edited by admin on Thu Jul 06 23:56:38 UTC 2023
PRIMARY
Related Record Type Details
ENANTIOMER -> ENANTIOMER