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Details

Stereochemistry ABSOLUTE
Molecular Formula C25H26N6O3
Molecular Weight 458.5123
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of PCI-45752

SMILES

NC1=C2C(=NC=N1)N(N=C2C3=CC=C(OC4=CC=CC=C4)C=C3)[C@H](CCCO)CNC(=O)C=C

InChI

InChIKey=IFSZBDPQFKDONK-GOSISDBHSA-N
InChI=1S/C25H26N6O3/c1-2-21(33)27-15-18(7-6-14-32)31-25-22(24(26)28-16-29-25)23(30-31)17-10-12-20(13-11-17)34-19-8-4-3-5-9-19/h2-5,8-13,16,18,32H,1,6-7,14-15H2,(H,27,33)(H2,26,28,29)/t18-/m1/s1

HIDE SMILES / InChI

Molecular Formula C25H26N6O3
Molecular Weight 458.5123
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 20:38:24 UTC 2023
Edited
by admin
on Thu Jul 06 20:38:24 UTC 2023
Record UNII
R89W1G0ITW
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
PCI-45752
Code English
2-PROPENAMIDE, N-(2-(4-AMINO-3-(4-PHENOXYPHENYL)-1H-PYRAZOLO(3,4-D)PYRIMIDIN-1-YL)-5-HYDROXYPENTYL)-, (R)-
Systematic Name English
N-(2-(4-AMINO-3-(4-PHENOXYPHENYL)-1H-PYRAZOLO(3,4-D)PYRIMIDIN-1-YL)-5-HYDROXYPENTYL)-2-PROPENAMIDE, (R)-
Systematic Name English
IBRUTINIB METABOLITE M34
Common Name English
JNJ-55499743
Common Name English
Code System Code Type Description
PUBCHEM
133082586
Created by admin on Thu Jul 06 20:38:24 UTC 2023 , Edited by admin on Thu Jul 06 20:38:24 UTC 2023
PRIMARY
FDA UNII
R89W1G0ITW
Created by admin on Thu Jul 06 20:38:24 UTC 2023 , Edited by admin on Thu Jul 06 20:38:24 UTC 2023
PRIMARY
CAS
1838132-94-7
Created by admin on Thu Jul 06 20:38:24 UTC 2023 , Edited by admin on Thu Jul 06 20:38:24 UTC 2023
NON-SPECIFIC STEREOCHEMISTRY
Related Record Type Details
PARENT -> METABOLITE