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

Details

Stereochemistry EPIMERIC
Molecular Formula C26H27N7O3
Molecular Weight 485.5377
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 4-(8-AMINO-3-((2S)-1-(3-HYDROXYBUTANOYL)PYRROLIDIN-2-YL)IMIDAZO(1,5-A)PYRAZIN-1-YL)-N-(2-PYRIDYL)BENZAMIDE

SMILES

CC(O)CC(=O)N1CCC[C@H]1C2=NC(=C3N2C=CN=C3N)C4=CC=C(C=C4)C(=O)NC5=CC=CC=N5

InChI

InChIKey=LLLKOZWLCRBBEE-CVMIBEPCSA-N
InChI=1S/C26H27N7O3/c1-16(34)15-21(35)32-13-4-5-19(32)25-31-22(23-24(27)29-12-14-33(23)25)17-7-9-18(10-8-17)26(36)30-20-6-2-3-11-28-20/h2-3,6-12,14,16,19,34H,4-5,13,15H2,1H3,(H2,27,29)(H,28,30,36)/t16?,19-/m0/s1

HIDE SMILES / InChI

Molecular Formula C26H27N7O3
Molecular Weight 485.5377
Charge 0
Count
Stereochemistry EPIMERIC
Additional Stereochemistry No
Defined Stereocenters 1 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 14:53:30 UTC 2023
Edited
by admin
on Sat Dec 16 14:53:30 UTC 2023
Record UNII
9QH2OR6A0D
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
4-(8-AMINO-3-((2S)-1-(3-HYDROXYBUTANOYL)PYRROLIDIN-2-YL)IMIDAZO(1,5-A)PYRAZIN-1-YL)-N-(2-PYRIDYL)BENZAMIDE
Systematic Name English
ACALABRUTINIB METABOLITE M45
Common Name English
Code System Code Type Description
PUBCHEM
165411987
Created by admin on Sat Dec 16 14:53:30 UTC 2023 , Edited by admin on Sat Dec 16 14:53:30 UTC 2023
PRIMARY
FDA UNII
9QH2OR6A0D
Created by admin on Sat Dec 16 14:53:30 UTC 2023 , Edited by admin on Sat Dec 16 14:53:30 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
FECAL