chempirical

Alogliptin benzoate

C25H27N5O4CAS 850649-62-6461.52 g/mol

Open in Covalent MOL file
NONH2NNNOOHO
Carboxylic acidNitrilePrimary amineTertiary amine

Properties

Molecular formula
C25H27N5O4
Molar mass
461.52 g/mol
Exact mass
461.2063 Da
logP
1.78Crippen estimate
Polar surface area
134.3 Ų
H-bond donors / acceptors
2 / 6
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. Search the SDS library

Identifiers

CAS number
850649-62-6
SMILES
Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O.O=C(O)c1ccccc1
InChIKey
KEJICOXJTRHYAK-XFULWGLBSA-N
InChI
InChI=1S/C18H21N5O2.C7H6O2/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;8-7(9)6-4-2-1-3-5-6/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3;1-5H,(H,8,9)/t15-;/m1./s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names
  • Benzonitrile, 2-[[6-[(3R)-3-amino-1-piperidinyl]-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl]methyl]-, benzoate (1:1)
  • Benzonitrile, 2-[[6-[(3R)-3-amino-1-piperidinyl]-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl]methyl]-, monobenzoate
  • SYR 322
  • Nesina

Work with Alogliptin benzoate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Benzoic acid65-85-0Free acid Alogliptin850649-61-5Free base Denatonium3734-33-6Salt Sodium benzoate532-32-1Salt Ammonium benzoate1863-63-4Salt Calcium benzoate2090-05-3Salt Potassium benzoate582-25-2Salt Emamectin benzoate137512-74-4Salt Emamectin benzoate155569-91-8Salt Rizatriptan benzoate145202-66-0Salt Mercury benzoate583-15-3Salt Silver benzoate532-31-0Salt

Similar compounds

Trelagliptin865759-25-768 % similar Trelagliptin succinate1029877-94-867 % similar Linagliptin668270-12-033 % similar 5-[(2R)-2-Aminopropyl]-1-[3-(benzoyloxy)propyl]-2,3-dihydro-1H-indole-7-carbonitrile (2R,3R)-2,3-dihydroxybutanedioate239463-85-530 % similar 2-Cyano-D-phenylalanine263396-41-430 % similar L-2-Cyanophenylalanine263396-42-530 % similar (R)-3-Amino-1-N-cbz-piperidine1044560-96-430 % similar Phenylmethyl 3-amino-1-piperidinecarboxylate711002-74-330 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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