U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ACHIRAL
Molecular Formula C18H15N5O
Molecular Weight 317.3446
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 1-Methyl-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

SMILES

CN1N=C(C2=C1N=CN=C2N)C3=CC=C(OC4=CC=CC=C4)C=C3

InChI

InChIKey=GMSABXWDTDDUPQ-UHFFFAOYSA-N
InChI=1S/C18H15N5O/c1-23-18-15(17(19)20-11-21-18)16(22-23)12-7-9-14(10-8-12)24-13-5-3-2-4-6-13/h2-11H,1H3,(H2,19,20,21)

HIDE SMILES / InChI

Molecular Formula C18H15N5O
Molecular Weight 317.3446
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Wed Apr 02 17:18:33 GMT 2025
Edited
by admin
on Wed Apr 02 17:18:33 GMT 2025
Record UNII
7RS23XYY6U
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
1-Methyl-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Systematic Name English
Ibrutinib Impurity 28 (Ibrutinib Impurity)
Preferred Name English
1H-Pyrazolo[3,4-d]pyrimidin-4-amine, 1-methyl-3-(4-phenoxyphenyl)-
Systematic Name English
Code System Code Type Description
CAS
2213398-75-3
Created by admin on Wed Apr 02 17:18:33 GMT 2025 , Edited by admin on Wed Apr 02 17:18:33 GMT 2025
PRIMARY
PUBCHEM
58149659
Created by admin on Wed Apr 02 17:18:33 GMT 2025 , Edited by admin on Wed Apr 02 17:18:33 GMT 2025
PRIMARY
FDA UNII
7RS23XYY6U
Created by admin on Wed Apr 02 17:18:33 GMT 2025 , Edited by admin on Wed Apr 02 17:18:33 GMT 2025
PRIMARY