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

Details

Stereochemistry ABSOLUTE
Molecular Formula C10H13N3
Molecular Weight 175.2303
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of SIMPINICLINE

SMILES

C1C[C@@H](CN1)\C=C\C2=CN=CN=C2

InChI

InChIKey=FNEHSHNEXMPCLJ-VWCDRPFISA-N
InChI=1S/C10H13N3/c1(9-3-4-11-5-9)2-10-6-12-8-13-7-10/h1-2,6-9,11H,3-5H2/b2-1+/t9-/m0/s1

HIDE SMILES / InChI

Molecular Formula C10H13N3
Molecular Weight 175.2303
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 1 / 1
E/Z Centers 1
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 10:06:09 GMT 2023
Edited
by admin
on Sat Dec 16 10:06:09 GMT 2023
Record UNII
09936A4QSN
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
SIMPINICLINE
INN   USAN  
Official Name English
simpinicline [INN]
Common Name English
TC6499
Code English
OC-02
Code English
TC-6499
Code English
SIMPINICLINE [USAN]
Common Name English
PYRIMIDINE, 5-((1E)-2-(3R)-3-PYRROLIDINYLETHENYL)-
Systematic Name English
Code System Code Type Description
PUBCHEM
11528435
Created by admin on Sat Dec 16 10:06:09 GMT 2023 , Edited by admin on Sat Dec 16 10:06:09 GMT 2023
PRIMARY
CAS
753015-44-0
Created by admin on Sat Dec 16 10:06:09 GMT 2023 , Edited by admin on Sat Dec 16 10:06:09 GMT 2023
PRIMARY
INN
11359
Created by admin on Sat Dec 16 10:06:09 GMT 2023 , Edited by admin on Sat Dec 16 10:06:09 GMT 2023
PRIMARY
SMS_ID
300000028917
Created by admin on Sat Dec 16 10:06:09 GMT 2023 , Edited by admin on Sat Dec 16 10:06:09 GMT 2023
PRIMARY
NCI_THESAURUS
C179121
Created by admin on Sat Dec 16 10:06:09 GMT 2023 , Edited by admin on Sat Dec 16 10:06:09 GMT 2023
PRIMARY
ChEMBL
CHEMBL3545353
Created by admin on Sat Dec 16 10:06:09 GMT 2023 , Edited by admin on Sat Dec 16 10:06:09 GMT 2023
PRIMARY
FDA UNII
09936A4QSN
Created by admin on Sat Dec 16 10:06:09 GMT 2023 , Edited by admin on Sat Dec 16 10:06:09 GMT 2023
PRIMARY
USAN
GH-92
Created by admin on Sat Dec 16 10:06:09 GMT 2023 , Edited by admin on Sat Dec 16 10:06:09 GMT 2023
PRIMARY
Related Record Type Details
SALT/SOLVATE -> PARENT
TARGET -> INHIBITOR
Related Record Type Details
ACTIVE MOIETY