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Neratinib impurity13

CAT: 0013-GTR19280791-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19280791-02Size:10 mg
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Description
Neratinib impurity 13 is an impurity of Neratinib.
CAS Number
1144516-13-1
Smiles
N#CC1=CN=C2C=C (OCC) C (=CC2=C1NC3=CC=C (OCC4=NC=CC=C4) C (Cl) =C3) NC (=O) C (=O) O
Molecular Formula
C26H20ClN5O5
Molecular Weight
517.93
Notes
For research use only.

Chemical Information

2-((4-((3-Chloro-4-(pyridin-2-ylmethoxy)phenyl)amino)-3-cyano-7-ethoxyquinolin-6-yl)amino)-2-oxoacetic acid (Neratinib Impurity)
CAS Number1144516-13-1
PubChem CID25267646
IUPAC Name2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-2-oxoacetic acid
Molecular FormulaC26H20ClN5O5
Molecular Weight517.9
XLogP4.5
Topological Polar Surface Area146
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Heavy Atom Count37
Formal Charge0
Complexity839
SMILES
CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)OCC4=CC=CC=N4)Cl)C#N)NC(=O)C(=O)O
InChI
InChI=1S/C26H20ClN5O5/c1-2-36-23-11-20-18(10-21(23)32-25(33)26(34)35)24(15(12-28)13-30-20)31-16-6-7-22(19(27)9-16)37-14-17-5-3-4-8-29-17/h3-11,13H,2,14H2,1H3,(H,30,31)(H,32,33)(H,34,35)
InChIKey
LJBZJAUBLJREAU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-((4-((3-Chloro-4-(pyridin-2-ylmethoxy)phenyl)amino)-3-cyano-7-ethoxyquinolin-6-yl)amino)-2-oxoacetic acid (Neratinib Impurity)
CAS: 1144516-13-1
CID: 25267646
Formula: C26H20ClN5O5
MW: 517.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight517.9
XLogP34.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Exact Mass517.1152964
Monoisotopic Mass517.1152964
Topological Polar Surface Area146 Ų
Heavy Atom Count37
Formal Charge0
Complexity839
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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