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Alogliptin Related Compound 10

CAT: 1596-AR-A01715-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-A01715-01Size:10 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2749424-28-8
Synonyms
Alogliptin Impurity E; (2- ({6-[ (3R) -3-{[ (2-cyanophenyl) methyl]amino}piperidin-1-yl]-3-methyl- 2,4-dioxo-3,4-dihydropyrimidin-1 (2H) -yl}methyl) benzonitrile)
Molecular Formula
C26H26N6O2
Molecular Weight
454.53
API Name
Alogliptin

Chemical Information

3-(2-Cyanobenzyl) Alogliptin
CAS Number2749424-28-8
PubChem CID151577072
IUPAC Name2-[[[(3R)-1-[3-[(2-cyanophenyl)methyl]-1-methyl-2,6-dioxopyrimidin-4-yl]piperidin-3-yl]amino]methyl]benzonitrile
Molecular FormulaC26H26N6O2
Molecular Weight454.5
XLogP2.3
Topological Polar Surface Area103
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count34
Formal Charge0
Complexity897
SMILES
CN1C(=O)C=C(N(C1=O)CC2=CC=CC=C2C#N)N3CCC[C@H](C3)NCC4=CC=CC=C4C#N
InChI
InChI=1S/C26H26N6O2/c1-30-25(33)13-24(32(26(30)34)17-22-10-5-3-8-20(22)15-28)31-12-6-11-23(18-31)29-16-21-9-4-2-7-19(21)14-27/h2-5,7-10,13,23,29H,6,11-12,16-18H2,1H3/t23-/m1/s1
InChIKey
QFRGMTBAMFOHOH-HSZRJFAPSA-N
Chemical Structure
2D Structure
2D structure of 3-(2-Cyanobenzyl) Alogliptin
CAS: 2749424-28-8
CID: 151577072
Formula: C26H26N6O2
MW: 454.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight454.5
XLogP32.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass454.21172409
Monoisotopic Mass454.21172409
Topological Polar Surface Area103 Ų
Heavy Atom Count34
Formal Charge0
Complexity897
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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