N-[4-[3-chloro-4-(2-pyridinylmethoxy)anilino]-3-cyano-7-ethoxy-6-quinolinyl]-4-(dimethylamino)-2-butenamide

HCID 53398697

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Basic information

CAS: 876310-02-0
Standard SMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)C=CCN(C)C
InChIKey: JWNPDZNEKVCWMY-UHFFFAOYSA-N
Molecular formula: C30H29ClN6O3
Average molar mass: 557 g/mol
Monoisotopic mass: 556.1989665

Names & identifiers

Preferred name: N-[4-[3-chloro-4-(2-pyridinylmethoxy)anilino]-3-cyano-7-ethoxy-6-quinolinyl]-4-(dimethylamino)-2-butenamide
IUPAC: N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
English name: (E)-N-(4-(3-chloro-4-(pyridin-2-ylmethoxy)phenylamino)-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)but-2-enamide
Molecular formula: C30H29ClN6O3
Molecular weight: 557.04

Names & synonyms

876310-02-0N-[4-[3-chloro-4-(2-pyridinylmethoxy)anilino]-3-cyano-7-ethoxy-6-quinolinyl]-4-(dimethylamino)-2-butenamideN-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamideC30H29ClN6O3(E)-N-(4-(3-chloro-4-(pyridin-2-ylmethoxy)phenylamino)-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)but-2-enamideNeratinib(HKI-272)SCHEMBL571763SCHEMBL29801657DTXSID501366210HMS3265C15HMS3265C16HMS3265D15

Show more names

(E)-N-(4-((3-Chloro-4-(pyridin-2-ylmethoxy)phenyl)amino)-3-cyano-7-ethoxyquinolin-6-yl)-4-(dim2-Butenamide, N-[4-[[3-chloro-4-(2-pyridinylmethoxy)phenyl]amino]-3-cyano-7-ethoxy-6-quinolinyl]-4-(dimethylamino)-

HMS3265D16JAC51918s2150SB16595NCGC00241101-02N-[4-[[3-chloro-4-(2-pyridinylmethoxy)phenyl]amino]-3-cyano-7-ethoxy-6-quinolinyl]-4-(dimethylamino)-2-ButenamideDB-335268Q27163217

Database identifiers

CAS: 876310-02-0
PubChem CID: 53398697
DTXSID: DTXSID501366210

Properties

Computed structural properties

XLogP: 4.9
Topological polar surface area: 112 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 8
Rotatable bonds: 11
Heavy atoms: 40
Formal charge: 0
Complexity: 881

Physicochemical properties

Boiling point: 757 · 757.0±60.0 °C(Predicted)
Density: 1.33 · 1.33±0.1 g/cm3(Predicted)
pka: 12 · 12+-.0.43(Predicted)
FDA UNII: 94 R3PWB · JJH94R3PWB

Chemistry & industry

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