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Linagliptin Impurity 5

CAT: 1596-AR-L06017-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-L06017-02Size:25 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2253964-85-9
Synonyms
7- (2-butyn-1-yl) -3,7-dihydro-3-methyl-1-[ (4-methyl-2-quinazolinyl) methyl]-8-[ (3S) -3-piperidinylamino]-1H-Purine-2,6-dione
Molecular Formula
C25H28N8O2
Molecular Weight
472.55
API Name
Linagliptin

Chemical Information

7-(2-Butyn-1-yl)-3,7-dihydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-8-[(3S)-3-piperidinylamino]-1H-purine-2,6-dione
CAS Number2253964-85-9
PubChem CID156619826
IUPAC Name7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-8-[[(3S)-piperidin-3-yl]amino]purine-2,6-dione
Molecular FormulaC25H28N8O2
Molecular Weight472.5
XLogP2.3
Topological Polar Surface Area108
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count35
Formal Charge0
Complexity870
SMILES
CC#CCN1C2=C(N=C1N[C@H]3CCCNC3)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C(=N4)C)C
InChI
InChI=1S/C25H28N8O2/c1-4-5-13-32-21-22(30-24(32)28-17-9-8-12-26-14-17)31(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)29-20/h6-7,10-11,17,26H,8-9,12-15H2,1-3H3,(H,28,30)/t17-/m0/s1
InChIKey
DOQKYHYFAIBWOA-KRWDZBQOSA-N
Chemical Structure
2D Structure
2D structure of 7-(2-Butyn-1-yl)-3,7-dihydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-8-[(3S)-3-piperidinylamino]-1H-purine-2,6-dione
CAS: 2253964-85-9
CID: 156619826
Formula: C25H28N8O2
MW: 472.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight472.5
XLogP32.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass472.23352217
Monoisotopic Mass472.23352217
Topological Polar Surface Area108 Ų
Heavy Atom Count35
Formal Charge0
Complexity870
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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