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Details

Stereochemistry ABSOLUTE
Molecular Formula C25H24N6O4
Molecular Weight 472.4968
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0
Stereo Comments ASSUMED STEREO MAINTAINED DURING TRANSFORMATION

SHOW SMILES / InChI
Structure of PCI-45741

SMILES

C=CC(=NC[C@@]([H])(CCC(=O)O)n1c2c(c(-c3ccc(cc3)Oc4ccccc4)n1)c(N)ncn2)O

InChI

InChIKey=PBSUVSLBFFXSQM-QGZVFWFLSA-N
InChI=1S/C25H24N6O4/c1-2-20(32)27-14-17(10-13-21(33)34)31-25-22(24(26)28-15-29-25)23(30-31)16-8-11-19(12-9-16)35-18-6-4-3-5-7-18/h2-9,11-12,15,17H,1,10,13-14H2,(H,27,32)(H,33,34)(H2,26,28,29)/t17-/m1/s1

HIDE SMILES / InChI

Molecular Formula C25H24N6O4
Molecular Weight 472.4968
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 Sat Jun 26 06:06:15 UTC 2021
Edited
by admin
on Sat Jun 26 06:06:15 UTC 2021
Record UNII
31R6NGO9QR
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
PCI-45741
Common Name English
IBRUTINIB METABOLITE M25
Common Name English
1H-PYRAZOLO(3,4-D)PYRIMIDINE-1-BUTANOIC ACID, 4-AMINO-.GAMMA.-(((1-OXO-2-PROPEN-1-YL)AMINO)METHYL)-3-(4-PHENOXYPHENYL)-, (R)-
Common Name English
Code System Code Type Description
FDA UNII
31R6NGO9QR
Created by admin on Sat Jun 26 06:06:16 UTC 2021 , Edited by admin on Sat Jun 26 06:06:16 UTC 2021
PRIMARY
PUBCHEM
135390715
Created by admin on Sat Jun 26 06:06:16 UTC 2021 , Edited by admin on Sat Jun 26 06:06:16 UTC 2021
PRIMARY
CAS
1839090-60-6
Created by admin on Sat Jun 26 06:06:16 UTC 2021 , Edited by admin on Sat Jun 26 06:06:16 UTC 2021
NON-SPECIFIC STEREOCHEMISTRY
Related Record Type Details
PARENT -> METABOLITE