Afatinib

C₂₄H₂₅ClFN₅O₃CAS 850140-72-6485.94 g/mol

Open in Covalent MOL file

Alkene Aryl halide Ether Secondary amine Tertiary amine

Properties

Molecular formula: C₂₄H₂₅ClFN₅O₃
Molar mass: 485.94 g/mol
Exact mass: 485.1630 Da
logP: 5.04Crippen estimate
Polar surface area: 92.1 Å²
H-bond donors / acceptors: 2 / 7
Rotatable bonds: 8
Stereocentres: Sin SMILES atom order
Double bonds: EE/Z, in SMILES order

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation50% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

850140-72-6

SMILES

CN(C)C/C=C/C(O)=Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1

InChIKey

ULXXDDBFHOBEHA-CWDCEQMOSA-N

InChI

InChI=1S/C24H25ClFN5O3/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/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1

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Names and synonyms

6 names

2-Butenamide, N-[4-[(3-chloro-4-fluorophenyl)amino]-7-[[(3S)-tetrahydro-3-furanyl]oxy]-6-quinazolinyl]-4-(dimethylamino)-, (2E)-
(2E)-N-[4-[(3-Chloro-4-fluorophenyl)amino]-7-[[(3S)-tetrahydro-3-furanyl]oxy]-6-quinazolinyl]-4-(dimethylamino)-2-butenamide
BIBW 2992
Tovok
Gilotrif
Giotrif

Work with Afatinib

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.

(S)-N-(4-((3-Chloro-4-fluorophenyl)amino)-7-((tetrahydrofuran-3-yl)oxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide439081-18-2Stereoisomer Afatinib dimaleate850140-73-7Salt

Similar compounds

Diethyl P-(2-((4-((3-chloro-4-fluorophenyl)amino)-7-(((3S)-tetrahydro-3-furanyl)oxy)-6-quinazolinyl)amino)-2-oxoethyl)phosphonate618061-76-066 % similar Dacomitinib1110813-31-464 % similar N4-(3-Chloro-4-fluorophenyl)-7-[[(3S)-tetrahydro-3-furanyl]oxy]-4,6-quinazolinediamine314771-76-161 % similar Canertinib dihydrochloride289499-45-254 % similar Gefitinib184475-35-247 % similar 4-(3-Chloro-4-fluorophenylamino)-7-methoxy-6-[3-(4-morpholinyl)propoxy]quinazoline hydrochloride184475-55-646 % similar 4-(3-Chloro-4-fluorophenylamino)-7-methoxyquinazolin-6-ol184475-71-645 % similar N-(3-Chloro-4-fluorophenyl)-7-methoxy-6-nitroquinazolin-4-amine179552-74-042 % similar

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

Same formula

Canertinib267243-28-7

Elsewhere

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