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Details

Stereochemistry ABSOLUTE
Molecular Formula C25H25ClN6O2
Molecular Weight 476.9589
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of IBRUTINIB CHLORO IMPURITY

SMILES

c1ccc(cc1)Oc2ccc(cc2)-c3c4c(N)ncnc4n([C@]5([H])CCCN(C5)C(=O)CCCl)n3

InChI

InChIKey=VJQOEGZWPHTCTQ-GOSISDBHSA-N
InChI=1S/C25H25ClN6O2/c26-13-12-21(33)31-14-4-5-18(15-31)32-25-22(24(27)28-16-29-25)23(30-32)17-8-10-20(11-9-17)34-19-6-2-1-3-7-19/h1-3,6-11,16,18H,4-5,12-15H2,(H2,27,28,29)/t18-/m1/s1

HIDE SMILES / InChI

Molecular Formula C25H25ClN6O2
Molecular Weight 476.9589
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 Fri Jun 25 20:48:11 UTC 2021
Edited
by admin
on Fri Jun 25 20:48:11 UTC 2021
Record UNII
NA99JX9VTS
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
IBRUTINIB CHLORO IMPURITY
Common Name English
1-PROPANONE, 1-((3R)-3-(4-AMINO-3-(4-PHENOXYPHENYL)-1H-PYRAZOLO(3,4-D)PYRIMIDIN-1-YL)-1-PIPERIDINYL)-3-CHLORO-
Systematic Name English
IBRUTINIB IMPURITY 5
Common Name English
Code System Code Type Description
PUBCHEM
58223322
Created by admin on Fri Jun 25 20:48:11 UTC 2021 , Edited by admin on Fri Jun 25 20:48:11 UTC 2021
PRIMARY
FDA UNII
NA99JX9VTS
Created by admin on Fri Jun 25 20:48:11 UTC 2021 , Edited by admin on Fri Jun 25 20:48:11 UTC 2021
PRIMARY
Related Record Type Details
PARENT -> IMPURITY