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N-Desmethyl Neratinib (M6)

CAT: 1596-AR-N08417-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-N08417-01Size:10 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
915788-27-1
Synonyms
(E) -N- (4- ((3-Chloro-4- (pyridin-2-ylmethoxy) phenyl) amino) -3-cyano-7-ethoxyquinolin-6-yl) -4- (methylamino) but-2-enamide
Molecular Formula
C29H27ClN6O3
Molecular Weight
543.02
API Name
Neratinib

Chemical Information

N-Desmethyl neratinib
CAS Number915788-27-1
PubChem CID11961295
IUPAC Name(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(methylamino)but-2-enamide
Molecular FormulaC29H27ClN6O3
Molecular Weight543.0
XLogP4.4
Topological Polar Surface Area121
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count11
Heavy Atom Count39
Formal Charge0
Complexity852
SMILES
CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)OCC4=CC=CC=N4)Cl)C#N)NC(=O)/C=C/CNC
InChI
InChI=1S/C29H27ClN6O3/c1-3-38-27-15-24-22(14-25(27)36-28(37)8-6-11-32-2)29(19(16-31)17-34-24)35-20-9-10-26(23(30)13-20)39-18-21-7-4-5-12-33-21/h4-10,12-15,17,32H,3,11,18H2,1-2H3,(H,34,35)(H,36,37)/b8-6+
InChIKey
PBRLDMHPDXNMBV-SOFGYWHQSA-N
Chemical Structure
2D Structure
2D structure of N-Desmethyl neratinib
CAS: 915788-27-1
CID: 11961295
Formula: C29H27ClN6O3
MW: 543.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight543.0
XLogP34.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count11
Exact Mass542.1833164
Monoisotopic Mass542.1833164
Topological Polar Surface Area121 Ų
Heavy Atom Count39
Formal Charge0
Complexity852
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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