Linagliptin

C₂₅H₂₈N₈O₂ — CID 10096344

About Linagliptin

Linagliptin (PubChem CID 10096344) has the molecular formula C₂₅H₂₈N₈O₂ and a molecular weight of 472.55 g/mol. Its IUPAC name is 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione.

Molecular Properties

• Compound Name: Linagliptin
• PubChem CID: 10096344
• Molecular Formula: C₂₅H₂₈N₈O₂
• Molecular Weight: 472.55 g/mol
• Exact Mass: 472.23
• IUPAC Name: 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
• SMILES: CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)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
• InChIKey: LTXREWYXXSTFRX-QGZVFWFLSA-N
• XLogP: 1.15
• TPSA: 116.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.55
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Linagliptin?

The IUPAC name of Linagliptin (CID 10096344) is 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione.

What is the SMILES notation for Linagliptin?

The canonical SMILES for Linagliptin is CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C.

What is the InChIKey of Linagliptin?

The InChIKey is LTXREWYXXSTFRX-QGZVFWFLSA-N. The full InChI is 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.

What are the key properties of Linagliptin?

Linagliptin has a molecular weight of 472.55 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Linagliptin is sourced from PubChem (CID 10096344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 10096344 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 4175 — approved-drug record (CC BY-SA 4.0)

How this page is built: methodology · editorial policy & corrections.