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Linagliptin
CAS: 668270-12-0 | C25H28N8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
668270-12-0
Molecular Formula:
C25H28N8O2
Molecular Mass:
472.55 g/mol
Names and Synonyms:
Linagliptin
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
Linagliptin
BI 1356BS
Tradjenta
Trazenta
Identifiers:
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
Key Properties
Melting Point
202 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 472.55 g/mol | CAS Common Chemistry |
| 472.5530000000002 g/mol | RDKit | |
| 472.23352213600003 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=C(N=C(N2CC#CC)N3CCCC(N)C3)N(C(=O)N1CC4=NC=5C=CC=CC5C(=N4)C)C | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=LTXREWYXXSTFRX-QGZVFWFLSA-N | CAS Common Chemistry |
| Melting Point | 202 °C | CAS Common Chemistry |
| Name | Linagliptin | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 116.86000000000001 Ų | RDKit |
| LogP | 1.1474199999999997 | RDKit |
| Molar Refractivity | 135.48339999999993 | RDKit |
