IUPAC name
8-[(3R)-3-aminopiperidin-1-yl]-7-(but-2-yn-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione
SMILES
[H][C@@]1(N)CCCN(C1)C1=NC2=C(N1CC#CC)C(=O)N(CC1=NC3=CC=CC=C3C(C)=N1)C(=O)N2C
Compound class
Hypoglycemic Agents; Dipeptidyl-Peptidase IV Inhibitors; Drugs Used in Diabetes; Alimentary Tract and Metabolism; Blood Glucose Lowering Drugs, Excl. Insulins; Incretins; CYP3A4 Inhibitors;
Therapeutic area
Linagliptin is used for the management of type 2 diabetes mellitus.
Common name
Linagliptin
IUPAC name
8-[(3R)-3-aminopiperidin-1-yl]-7-(but-2-yn-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione
SMILES
[H][C@@]1(N)CCCN(C1)C1=NC2=C(N1CC#CC)C(=O)N(CC1=NC3=CC=CC=C3C(C)=N1)C(=O)N2C
INCHI
InChI=1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3/t17-/m1/s1
FORMULA
C25H28N8O2
Common name
Linagliptin
IUPAC name
8-[(3R)-3-aminopiperidin-1-yl]-7-(but-2-yn-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione
Molecular weight
472.542
clogP
1.561
clogS
-4.388
HBond Acceptor
6
HBond Donor
2
Total Polar Surface Area
116.86
Number of Rings
5
Rotatable Bond
5
