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

Details

Stereochemistry ACHIRAL
Molecular Formula C26H28N8O
Molecular Weight 468.5535
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ITACNOSERTIB

SMILES

COC1=CC(NC2=NC(NC3=CC=CN=C3C4=CC=CC=N4)=CC=N2)=CC=C1N5CCN(C)CC5

InChI

InChIKey=XSQKEVGTZSBVBR-UHFFFAOYSA-N
InChI=1S/C26H28N8O/c1-33-14-16-34(17-15-33)22-9-8-19(18-23(22)35-2)30-26-29-13-10-24(32-26)31-21-7-5-12-28-25(21)20-6-3-4-11-27-20/h3-13,18H,14-17H2,1-2H3,(H2,29,30,31,32)

HIDE SMILES / InChI

Molecular Formula C26H28N8O
Molecular Weight 468.5535
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Record UNII
22Z53X5LHF
Record Status Validated (UNII)
Record Version