Neratinib maleate

C₃₄H₃₃ClN₆O₇CAS 915942-22-2673.12 g/mol

Open in Covalent MOL file

Alkene Amide Aryl halide Carboxylic acid Ether Nitrile Secondary amine Tertiary amine

Properties

Molecular formula: C₃₄H₃₃ClN₆O₇
Molar mass: 673.12 g/mol
Exact mass: 672.2099 Da
logP: 5.64Crippen estimate
Polar surface area: 187.0 Å²
H-bond donors / acceptors: 4 / 10
Rotatable bonds: 13
Double bonds: E, ZE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

915942-22-2

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.C(=C\C(=O)O)\C(=O)O

InChIKey

VXZCUHNJXSIJIM-MEBGWEOYSA-N

InChI

InChI=1S/C30H29ClN6O3.C4H4O4/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;5-3(6)1-2-4(7)8/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38);1-2H,(H,5,6)(H,7,8)/b9-7+;2-1-

Weigh it out

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

Work with Neratinib maleate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Fumaric acid110-17-8Free acid, diastereomer Maleic acid110-16-7Free acid, stereo not defined Poly(maleic acid)26099-09-2Free acid, stereo not defined Iron(II) fumarate141-01-5Salt, diastereomer Enalapril maleate76095-16-4Salt Chlorpheniramine maleate113-92-8Salt, stereo not defined Timolol maleate26921-17-5Salt Pyrilamine maleate59-33-6Salt, stereo not defined Sodium fumarate5873-57-4Salt, diastereomer Clemastine fumarate14976-57-9Salt, diastereomer Calcium fumarate19855-56-2Salt, diastereomer (±)-Brompheniramine maleate980-71-2Salt, stereo not defined

Similar compounds

Neratinib698387-09-649 % similar 6-Amino-4-[[3-chloro-4-(2-pyridinylmethoxy)phenyl]amino]-7-ethoxy-3-quinolinecarbonitrile848139-78-638 % similar Pelitinib257933-82-733 % similar N-(4-Chloro-3-cyano-7-ethoxy-6-quinolinyl)acetamide848133-76-632 % similar (S)-N-(4-((3-Chloro-4-fluorophenyl)amino)-7-((tetrahydrofuran-3-yl)oxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide439081-18-232 % similar Afatinib850140-72-632 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook