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Neratinib

CAT: 1410-M15679-05Size: 50 mgDry Ice: NoHazardous: No
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CAT#:1410-M15679-05Size:50 mg
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Description
A potent, highly selective, irreversible HER2 and EGFR inhibitor with IC50 of 59 nM and 92 nM in cell-free assays.
CAS Number
698387-09-6
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
557.0427
Molecular Formula
C30H29ClN6O3
Notes
Research use only, not for human use.
Receptor
EGFR|HER2|PDK1|Src|VEGFR2 (KDR)

Chemical Information

Neratinib

Neratinib is a quinoline compound having a cyano group at the 3-position, a 3-chloro-4-(2-pyridylmethoxy)anilino group at the 4-position, a 4-dimethylamino-trans-but-2-enoylamido group at the 6-position, and an ethoxy group at the 7-position. It has a role as an antineoplastic agent and a tyrosine kinase inhibitor. It is a nitrile and a member of quinolines.

CAS Number698387-09-6
PubChem CID9915743
IUPAC Name(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
Molecular FormulaC30H29ClN6O3
Molecular Weight557.0
XLogP4.9
Topological Polar Surface Area112
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count11
Heavy Atom Count40
Formal Charge0
Complexity881
SMILES
CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)OCC4=CC=CC=N4)Cl)C#N)NC(=O)/C=C/CN(C)C
InChI
InChI=1S/C30H29ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38)/b9-7+
InChIKey
JWNPDZNEKVCWMY-VQHVLOKHSA-N
Chemical Structure
2D Structure
2D structure of Neratinib
CAS: 698387-09-6
CID: 9915743
Formula: C30H29ClN6O3
MW: 557.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight557.0
XLogP34.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count11
Exact Mass556.1989665
Monoisotopic Mass556.1989665
Topological Polar Surface Area112 Ų
Heavy Atom Count40
Formal Charge0
Complexity881
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

Alternative Products

CatalogName
2023-5Neratinib

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