chempirical

Linagliptin

C25H28N8O2CAS 668270-12-0472.55 g/mol

Open in Covalent MOL file
NNNH2NONNNON
AlkynePrimary amineTertiary amine

Properties

Molecular formula
C25H28N8O2
Molar mass
472.55 g/mol
Exact mass
472.2335 Da
Melting point
202 °C
logP
1.15Crippen estimate
Polar surface area
116.9 Ų
H-bond donors / acceptors
1 / 7
Rotatable bonds
4
Stereocentres
Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
668270-12-0
SMILES
CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIKey
LTXREWYXXSTFRX-QGZVFWFLSA-N
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

10 names
  • 1H-Purine-2,6-dione, 8-[(3R)-3-amino-1-piperidinyl]-7-(2-butyn-1-yl)-3,7-dihydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-
  • (R)-8-[3-Aminopiperidin-1-yl]-7-(2-butynyl)-3-methyl-1-(4-methylquinazolin-2-ylmethyl)xanthine
  • Trajenta
  • 1H-Purine-2,6-dione, 8-[(3R)-3-amino-1-piperidinyl]-7-(2-butynyl)-3,7-dihydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-
  • 8-[(3R)-3-Amino-1-piperidinyl]-7-(2-butyn-1-yl)-3,7-dihydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-1H-purine-2,6-dione
  • BI 1356
  • ONDERO
  • BI 1356BS
  • Tradjenta
  • Trazenta

Work with Linagliptin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Alogliptin850649-61-537 % similar Trelagliptin865759-25-735 % similar Alogliptin benzoate850649-62-633 % similar Trelagliptin succinate1029877-94-832 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook