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Chemical structure of Linagliptin methyldimer

GC77072

Linagliptin methyldimer

Also known as 8-[(3R)-3-aminopiperidin-1-yl]-1-[[4-[[2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]quinazolin-4-yl]methyl]-4-methyl-1H-quinazolin-2-yl]methyl]-7-but-2-ynyl-3-methylpurine-2,6-dione

Linagliptin methyldimer is an impurity of Linagliptin

ChemicalCAS1418133-47-7MW945.08FormulaC50H56N16O4
CAS number
1418133-47-7
Molecular weight
945.08
Formula
C50H56N16O4
Solubility
DMSO： 125 mg/mL (132·26 mM; Need ultrasonic)
InChIKey
CEWRYIAJQLCIAT-BZDWUGKRSA-N
Catalogue number
GC77072
Brand
GLPBIO
Computed properties PubChem CID 71487629 · XLogP 2.7 · TPSA 226 Ų · H-bond donors 3
XLogP
2.7
TPSA
226 Ų
H-bond donors
3
H-bond acceptors
13
Rotatable bonds
10
Heavy atoms
70

SMILES CC#CCN1C2=C(N=C1N3CCC[C@H](C3)N)N(C(=O)N(C2=O)CC4=NC(C5=CC=CC=C5N4)(C)CC6=NC(=NC7=CC=CC=C76)CN8C(=O)C9=C(N=C(N9CC#CC)N1CCC[C@H](C1)N)N(C8=O)C)C

Computed descriptors from PubChem (CID 71487629), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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