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Details

Stereochemistry EPIMERIC
Molecular Formula C25H26N6O4
Molecular Weight 474.5117
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of PCI-45227

SMILES

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

InChI

InChIKey=NWKPMPRXJGMTKQ-DIAVIDTQSA-N
InChI=1S/C25H26N6O4/c26-23-21-22(16-8-10-19(11-9-16)35-18-6-2-1-3-7-18)29-31(24(21)28-15-27-23)17-5-4-12-30(13-17)25(34)20(33)14-32/h1-3,6-11,15,17,20,32-33H,4-5,12-14H2,(H2,26,27,28)/t17-,20?/m1/s1

HIDE SMILES / InChI

Molecular Formula C25H26N6O4
Molecular Weight 474.5117
Charge 0
Count
Stereochemistry EPIMERIC
Additional Stereochemistry No
Defined Stereocenters 1 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Thu Jul 06 16:49:41 UTC 2023
Edited
by admin
on Thu Jul 06 16:49:41 UTC 2023
Record UNII
29446230GA
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
PCI-45227
Code English
JNJ-54243761
Code English
DIHYDRODIOL IBRUTINIB
Common Name English
IBRUTINIB METABOLITE M37
Common Name English
1-PROPANONE, 1-((3R)-3-(4-AMINO-3-(4-PHENOXYPHENYL)-1H-PYRAZOLO(3,4-D)PYRIMIDIN-1-YL)-1-PIPERIDINYL)-2,3-DIHYDROXY-
Systematic Name English
1-((3R)-3-(4-AMINO-3-(4-PHENOXYPHENYL)-1H-PYRAZOLO(3,4-D)PYRIMIDIN-1-YL)-1-PIPERIDINYL)-2,3-DIHYDROXY-1-PROPANONE
Systematic Name English
Code System Code Type Description
FDA UNII
29446230GA
Created by admin on Thu Jul 06 16:49:42 UTC 2023 , Edited by admin on Thu Jul 06 16:49:42 UTC 2023
PRIMARY
PUBCHEM
91971609
Created by admin on Thu Jul 06 16:49:42 UTC 2023 , Edited by admin on Thu Jul 06 16:49:42 UTC 2023
PRIMARY
CAS
1654820-87-7
Created by admin on Thu Jul 06 16:49:42 UTC 2023 , Edited by admin on Thu Jul 06 16:49:42 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE ACTIVE
Concentration higher than IBRUTINIB
MAJOR
PLASMA