{1-[7-(but-2-yn-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]piperidin-3-yl}urea
Grundinformationen
- CAS
1955514-80-3- Standard-SMILES
CC#CCn1c(N2CCCC(NC(N)=O)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C- InChIKey
QWRPIDPNVOGFFM-UHFFFAOYSA-N- Summenformel
- C26H29N9O3
- Durchschnittliche Molmasse
- 515,6 g/mol
- Monoisotopische Masse
- 515,23933582
Namen und Bezeichner
- Bevorzugter Name
- {1-[7-(but-2-yn-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]piperidin-3-yl}urea
- IUPAC
- [1-[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]urea
- Englischer Name
- Linagliptin impurity 16
- Summenformel
- C26H29N9O3
- Molmasse
- 515.57
Namen und Synonyme
1955514-80-3{1-[7-(but-2-yn-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]piperidin-3-yl}ureaLinagliptin Impurity 1061-(1-(7-(but-2-yn-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)piperidin-3-yl)urea[1-[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]urea(1-[7-(BUT-2-YN-1-YL)-3-METHYL-1-[(4-METHYLQUINAZOLIN-2-YL)METHYL]-2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-PURIN-8-YL]PIPERIDIN-3-YL)UREAC26H29N9O3FDD51480MFCD30181326EN300-304289I82207[1-[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxo-purin-8-yl]-3-piperidyl]urea
Weitere Namen anzeigen
Linagliptin Imp.CD10925Ligliptin Impurity CD10925Linagliptin N-Aminocarbonyl ImpurityUrea, N-[1-[7-(2-butyn-1-yl)-2,3,6,7-tetrahydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-2,6-dioxo-1H-purin-8-yl]-3-piperidinyl]-8-[(3R)-3-Aminocarbonylamino-1-piperidinyl]-7-(2-butyn-1-yl)-3,7-dihydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-1H-purine-2,6-dione1-(1-(7-(But-2-yn-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)piperidin-3-yl)urea (Linagliptin impurity)
Datenbank-Bezeichner
- CAS
1955514-80-3- PubChem CID
- 122360536
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,6
- Polarare Oberfläche (TPSA)
- 143 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 7
- Frei drehbare Bindungen
- 5
- Schwere Atome
- 38
- Formalladung
- 0
- Komplexität
- 995
Physikochemische Eigenschaften
- Dichte
- 1.44 · 1.44±0.1 g/cm3(Predicted)
- Löslichkeit
- Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
- Aggregatzustand
- Solid
- pka
- 13.47 · 13.47±0.20(Predicted)
- Farbe
- Pale Yellow to Pale Beige
Chemie und Industrie
Anwendungen
VerwendenN-Carbamoyl Linagliptin is a derivative of Linagliptin (L465900), a novel potent and selective dipeptidyl peptidase-4 (DPP-4) inhibitor with potential use in the treatment of type 2 diabetes.
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