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
pKa
1.9, 8.6
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.

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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

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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