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Neratinib

CAT: 0127-BUP17182-05Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP17182-05Size:100 mg
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CAS Number
698387-09-6
Synonyms
HKI-272
Purity
=95%
Smiles
N(C=1C2=C(C=C(OCC)C(NC(/C=C/CN(C)C)=O)=C2)N=CC1C#N)C3=CC(Cl)=C(OCC4=CC=CC=N4)C=C3

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
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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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