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(R)-2-((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)carbamoyl)benzoic acid

HCID 178796502
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Basic information

CAS
2074688-81-4
Standard SMILES
CC#CCn1c(N2CCC[C@@H](NC(=O)c3ccccc3C(=O)O)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIKey
JMZNITUCXDATHF-OAQYLSRUSA-N
Molecular formula
C33H32N8O5
Average molar mass
620.7 g/mol

Names & identifiers

Preferred name
(R)-2-((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)carbamoyl)benzoic acid
IUPAC
2-[[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamoyl]benzoic acid
English name
Linagliptin Impurity 30
Molecular formula
C33H32N8O5
Molecular weight
620.66

Names & synonyms

(R)-2-((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)carbamoyl)benzoic acidLinagliptin Impurity 302074688-81-4Linagliptin Impurity 104orb3181174CS-M27132-[[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamoyl]benzoic acidD77482F789859Benzoic acid, 2-[[[(3R)-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]amino]carbonyl]-yl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamoyl]benzoic acid(R)-2-((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)carbamoyl)benzoic acid (Linagliptin impurity)

Database identifiers

CAS
2074688-81-4

Properties

Computed structural propertiesFilling in

XLogP
3.4
Topological polar surface area
154 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
9
Rotatable bonds
7
Heavy atoms
46
Formal charge
0
Complexity
1,250

Physicochemical properties

Density
1.41 · 1.41±0.1 g/cm3(Predicted)
pka
3.49 · 3.49±0.36(Predicted)
Symbol(GHS)
7 · GHS07
Signal word
Warning
Hazard statements
302 · H302-H315-H319-H335
Precautionary statements
280 · P280-P305+P351+P338

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

Safety data

Signal word
Warning
Symbol(GHS)
GHS07
Hazard statements
H302-H315-H319-H335
Precautionary statements
P280-P305+P351+P338

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