Neratinib

C₃₀H₂₉ClN₆O₃CAS 698387-09-6557.05 g/mol

Open in Covalent MOL file

Alkene Aryl halide Ether Nitrile Tertiary amine

Properties

Molecular formula: C₃₀H₂₉ClN₆O₃
Molar mass: 557.05 g/mol
Exact mass: 556.1990 Da
logP: 6.00Crippen estimate
Polar surface area: 119.1 Å²
H-bond donors / acceptors: 2 / 7
Rotatable bonds: 10
Double bonds: EE/Z, in SMILES order

Hazards

Danger

H302 Harmful if swallowed40% of notifiers
H312 Harmful in contact with skin40% of notifiers
H315 Causes skin irritation40% of notifiers
H319 Causes serious eye irritation40% of notifiers
H332 Harmful if inhaled40% of notifiers
H335 May cause respiratory irritation20% of notifiers
H360 May damage fertility or the unborn child40% of notifiers
H361d Suspected of damaging the unborn child20% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

698387-09-6

SMILES

CCOc1cc2[nH]cc(C#N)c(=Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1N=C(O)/C=C/CN(C)C

InChIKey

JWNPDZNEKVCWMY-VQHVLOKHSA-N

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+

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names

2-Butenamide, N-[4-[[3-chloro-4-(2-pyridinylmethoxy)phenyl]amino]-3-cyano-7-ethoxy-6-quinolinyl]-4-(dimethylamino)-, (2E)-
(2E)-N-[4-[[3-Chloro-4-(2-pyridinylmethoxy)phenyl]amino]-3-cyano-7-ethoxy-6-quinolinyl]-4-(dimethylamino)-2-butenamide
HKI 272
(E)-N-[4-[3-Chloro-4-[(2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxy-6-quinolinyl]-4-(dimethylamino)-2-butenamide
(E)-N-[4-[[3-Chloro-4-((pyridin-2-yl)methoxy)phenyl]amino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)-2-butenamide

Work with Neratinib

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Pelitinib257933-82-774 % similar 6-Amino-4-[[3-chloro-4-(2-pyridinylmethoxy)phenyl]amino]-7-ethoxy-3-quinolinecarbonitrile848139-78-669 % similar Neratinib maleate915942-22-249 % similar Bosutinib380843-75-437 % similar Bosutinib monohydrate918639-08-436 % similar N-(4-Chloro-3-cyano-7-ethoxy-6-quinolinyl)acetamide848133-76-633 % similar (S)-N-(4-((3-Chloro-4-fluorophenyl)amino)-7-((tetrahydrofuran-3-yl)oxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide439081-18-233 % similar Afatinib850140-72-633 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook