U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS
This repository is under review for potential modification in compliance with Administration directives.

Details

Stereochemistry ACHIRAL
Molecular Formula C23H22N8O
Molecular Weight 426.4738
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ETRUMADENANT

SMILES

CC1=C(C=CC=C1C2=NC(N)=NC(=C2)C3=CN(CC4=CC=CC(=N4)C(C)(C)O)N=N3)C#N

InChI

InChIKey=BUXIAWLTBSXYSW-UHFFFAOYSA-N
InChI=1S/C23H22N8O/c1-14-15(11-24)6-4-8-17(14)18-10-19(28-22(25)27-18)20-13-31(30-29-20)12-16-7-5-9-21(26-16)23(2,3)32/h4-10,13,32H,12H2,1-3H3,(H2,25,27,28)

HIDE SMILES / InChI

Approval Year