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Details

Stereochemistry ABSOLUTE
Molecular Formula C22H17ClN6O.H2O
Molecular Weight 434.878
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of DUVELISIB MONOHYDRATE

SMILES

O.C[C@H](NC1=NC=NC2=C1N=CN2)C3=CC4=C(C(Cl)=CC=C4)C(=O)N3C5=CC=CC=C5

InChI

InChIKey=FQLHRUBTGKTKPZ-ZOWNYOTGSA-N
InChI=1S/C22H17ClN6O.H2O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15;/h2-13H,1H3,(H2,24,25,26,27,28);1H2/t13-;/m0./s1

HIDE SMILES / InChI

Molecular Formula C22H17ClN6O
Molecular Weight 416.863
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry
Defined Stereocenters 1 / 1
E/Z Centers 0
Optical Activity UNSPECIFIED

Molecular Formula H2O
Molecular Weight 18.0153
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Tue Oct 22 02:44:38 UTC 2019
Edited
by admin
on Tue Oct 22 02:44:38 UTC 2019
Record UNII
4WD61MR063
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
DUVELISIB MONOHYDRATE
Common Name English
COPIKTRA
Brand Name English
1(2H)-ISOQUINOLINONE, 8-CHLORO-2-PHENYL-3-((1S)-1-(9H-PURIN-6-YLAMINO)ETHYL)-, HYDRATE
Systematic Name English
1(2H)-ISOQUINOLINONE, 8-CHLORO-2-PHENYL-3-((1S)-1-(9H-PURIN-6-YLAMINO)ETHYL)-, HYDRATE (1:1)
Systematic Name English
Code System Code Type Description
CAS
1386861-49-9
Created by admin on Tue Oct 22 02:44:38 UTC 2019 , Edited by admin on Tue Oct 22 02:44:38 UTC 2019
NON-SPECIFIC STOICHIOMETRY
Related Record Type Details
PARENT -> SALT/SOLVATE