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

Details

Stereochemistry ABSOLUTE
Molecular Formula C35H37N9O5
Molecular Weight 663.7256
Optical Activity ( - )
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of Linagliptin Hydroxyethylphthalimide Analog

SMILES

CC#CCN1C(=NC2=C1C(=O)N(CC3=NC4=C(C=CC=C4)C(C)=N3)C(=O)N2C)N5CCC[C@H](C5)NC(=O)C6=C(C=CC=C6)C(=O)NCCO

InChI

InChIKey=ZFNQEMCRVBLZQE-HSZRJFAPSA-N
InChI=1S/C35H37N9O5/c1-4-5-18-43-29-30(41(3)35(49)44(33(29)48)21-28-37-22(2)24-12-8-9-15-27(24)39-28)40-34(43)42-17-10-11-23(20-42)38-32(47)26-14-7-6-13-25(26)31(46)36-16-19-45/h6-9,12-15,23,45H,10-11,16-21H2,1-3H3,(H,36,46)(H,38,47)/t23-/m1/s1

HIDE SMILES / InChI

Molecular Formula C35H37N9O5
Molecular Weight 663.7256
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 1 / 1
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Wed Apr 02 19:35:32 GMT 2025
Edited
by admin
on Wed Apr 02 19:35:32 GMT 2025
Record UNII
2C6YGZ385D
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
Linagliptin Hydroxyethylphthalimide Analog
Common Name English
(<I>R</I>)-<I>N</I><sup>1</sup>-{1-[7-(But-2-yn-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxo-2,3,6,7-tetrahydro-1<I>H</I>-purin-8-yl]piperidin-3-yl}-<I>N</I><sup>2</sup>-(2-hydroxyethyl)phthalamide [IUPAC]
Preferred Name English
1,2-Benzenedicarboxamide, <I>N</I><sup>1</sup>-[(3<I>R</I>)-1-[7-(2-butyn-1-yl)-2,3,6,7-tetrahydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-2,6-dioxo-1H-purin-8-yl]-3-piperidinyl]-<I>N</I><sup>2</sup>-(2-hydroxyethyl)- [INDEX-NAME]
Common Name English
Linagliptin Hydroxyethylphthalimide Analog [USP Nickname]
Common Name English
Code System Code Type Description
PUBCHEM
118703617
Created by admin on Wed Apr 02 19:35:32 GMT 2025 , Edited by admin on Wed Apr 02 19:35:32 GMT 2025
PRIMARY
FDA UNII
2C6YGZ385D
Created by admin on Wed Apr 02 19:35:32 GMT 2025 , Edited by admin on Wed Apr 02 19:35:32 GMT 2025
PRIMARY
CAS
2074688-80-3
Created by admin on Wed Apr 02 19:35:32 GMT 2025 , Edited by admin on Wed Apr 02 19:35:32 GMT 2025
PRIMARY
Related Record Type Details
PARENT -> IMPURITY