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Details

Stereochemistry EPIMERIC
Molecular Formula C26H27N7O3
Molecular Weight 485.5387
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([H])(CC(=O)N1CCC[C@@]1([H])c2nc(-c3ccc(cc3)C(=O)Nc4ccccn4)c5c(N)nccn52)O

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 485.5387
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 Jun 26 08:53:14 UTC 2021
Edited
by admin
on Sat Jun 26 08:53:14 UTC 2021
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
FDA UNII
9QH2OR6A0D
Created by admin on Sat Jun 26 08:53:14 UTC 2021 , Edited by admin on Sat Jun 26 08:53:14 UTC 2021
PRIMARY
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