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Linagliptin (BI-1356)

CAT: 0607-A4034-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0607-A4034-100Size:100 mg
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Description
DDP-4 inhibitor,highly potent and competitive
CAS Number
668270-12-0
Product Name Alternative
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
Field of Research
Proteases DPP-4
Purity
0.9969
Form
A solid
Solubility
insoluble in H2O; insoluble in EtOH; ≥17.85 mg/mL in DMSO
Smiles
CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C(=N4)C)C
Molecular Formula
C25H28N8O2
Molecular Weight
472.5
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

Linagliptin

Linagliptin is a xanthine that is 7H-xanthine bearing (4-methylquinazolin-2-yl)methyl, methyl, but-2-yn-1-yl and 3-aminopiperidin-1-yl substituents at positions 1, 3, 7 and 8 respectively (the R-enantiomer). Used for treatment of type II diabetes. It has a role as a hypoglycemic agent and an EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor. It is a member of quinazolines and an aminopiperidine. It is functionally related to a 7H-xanthine.

CAS Number668270-12-0
PubChem CID10096344
IUPAC Name8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
Molecular FormulaC25H28N8O2
Molecular Weight472.5
XLogP1.9
Topological Polar Surface Area113
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count35
Formal Charge0
Complexity885
SMILES
CC#CCN1C2=C(N=C1N3CCC[C@H](C3)N)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C(=N4)C)C
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
Chemical Structure
2D Structure
2D structure of Linagliptin
CAS: 668270-12-0
CID: 10096344
Formula: C25H28N8O2
MW: 472.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight472.5
XLogP31.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass472.23352217
Monoisotopic Mass472.23352217
Topological Polar Surface Area113 Ų
Heavy Atom Count35
Formal Charge0
Complexity885
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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