chempirical

Afatinib dimaleate

C32H33ClFN5O11CAS 850140-73-7718.09 g/mol

Open in Covalent MOL file
NOHNNNNHFClOOOOHOHOOOHOHO
AlkeneAmideAryl halideCarboxylic acidEtherSecondary amineTertiary amine

Properties

Molecular formula
C32H33ClFN5O11
Molar mass
718.09 g/mol
Exact mass
717.1849 Da
logP
3.81Crippen estimate
Polar surface area
237.8 Ų
H-bond donors / acceptors
6 / 11
Rotatable bonds
12
Stereocentres
Sin SMILES atom order
Double bonds
E, Z, 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
850140-73-7
SMILES
CN(C/C=C/C(=O)NC1=C(C=C2N=CN=C(C2=C1)NC3=CC(=C(C=C3)F)Cl)O[C@@H]4COCC4)C.C(=C\C(=O)O)\C(=O)O.C(=C\C(=O)O)\C(=O)O
InChIKey
USNRYVNRPYXCSP-JUGPPOIOSA-N
InChI
InChI=1S/C24H25ClFN5O3.2C4H4O4/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15;2*5-3(6)1-2-4(7)8/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29);2*1-2H,(H,5,6)(H,7,8)/b4-3+;2*2-1-/t16-;;/m0../s1

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Names and synonyms

2 names
  • 2-Butenamide, N-[4-[(3-chloro-4-fluorophenyl)amino]-7-[[(3S)-tetrahydro-3-furanyl]oxy]-6-quinazolinyl]-4-(dimethylamino)-, (2E)-, (2Z)-2-butenedioate (1:2)
  • BIBW 2992MA2

Work with Afatinib dimaleate

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 Afatinib850140-72-6Free base (S)-N-(4-((3-Chloro-4-fluorophenyl)amino)-7-((tetrahydrofuran-3-yl)oxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide439081-18-2Free base, stereoisomer 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

Similar compounds

N4-(3-Chloro-4-fluorophenyl)-7-[[(3S)-tetrahydro-3-furanyl]oxy]-4,6-quinazolinediamine314771-76-158 % similar Diethyl P-(2-((4-((3-chloro-4-fluorophenyl)amino)-7-(((3S)-tetrahydro-3-furanyl)oxy)-6-quinazolinyl)amino)-2-oxoethyl)phosphonate618061-76-054 % similar Dacomitinib1110813-31-447 % similar Gefitinib184475-35-243 % similar 4-(3-Chloro-4-fluorophenylamino)-7-methoxyquinazolin-6-ol184475-71-643 % similar 4-(3-Chloro-4-fluorophenylamino)-7-methoxy-6-[3-(4-morpholinyl)propoxy]quinazoline hydrochloride184475-55-643 % similar Canertinib267243-28-742 % similar Canertinib dihydrochloride289499-45-241 % similar

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

Elsewhere

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