Marvin  02111315232D          

 25 27  0  0  1  0            999 V2000
    7.0056   -7.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0056   -8.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7201   -8.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4346   -8.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4346   -7.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7201   -6.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8635   -8.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8635   -7.1812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1490   -6.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5780   -8.4187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2925   -8.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2925   -7.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5780   -6.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7201   -5.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7201   -5.1188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1404   -8.4238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5780   -9.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0093   -8.4200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5780   -5.9438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3047   -5.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3046   -4.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5901   -4.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8633   -4.7065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8634   -5.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1402   -4.2890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  3  0  0  0  0
  7 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  6  0  0  0
M  END
> <ID>
CHEBI:72323

> <NAME>
alogliptin

> <DEFINITION>
A piperidine that is 3-methyl-2,4-dioxo-3,4-dihydropyrimidine carrying additional 2-cyanobenzyl and 3-aminopiperidin-1-yl groups at positions 1 and 2 respectively (the R-enantiomer). Used in the form of its benzoate salt for treatment of type 2 diabetes.

> <STAR>
3

> <IUPAC_NAME>
2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl}methyl)benzonitrile

> <INN>
alogliptinum; alogliptine; alogliptina; alogliptin

> <FORMULA>
C18H21N5O2

> <MASS>
339.39160

> <MONOISOTOPIC_MASS>
339.16952

> <CHARGE>
0

> <SMILES>
Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O

> <INCHI>
InChI=1S/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3/t15-/m1/s1

> <INCHIKEY>
ZSBOMTDTBDDKMP-OAHLLOKOSA-N

> <CAS_REGISTRY_NUMBER>
850649-61-5

> <REAXYS_REGISTRY_NUMBER>
10587993

> <CHEMIDPLUS>
850649-61-5

> <WIKIPEDIA_ACCESSION>
Alogliptin

> <PUBMED_CITATION>
20040339; 21205126; 21397040; 21431099; 21558879; 21595274; 21595275; 21682833; 21733058; 21806314; 22106975; 22162539; 22237690; 22249941; 22296609; 22419732; 22429011; 22512582; 22583697; 22651127; 22832924; 23220949; 23289982; 23298374

$$$$