Canertinib dihydrochloride

C₂₄H₂₇Cl₃FN₅O₃CAS 289499-45-2558.86 g/mol

Open in Covalent MOL file

Alkene Aryl halide Ether Secondary amine Tertiary amine

Properties

Molecular formula: C₂₄H₂₇Cl₃FN₅O₃
Molar mass: 558.86 g/mol
Exact mass: 557.1164 Da
logP: 5.88Crippen estimate
Polar surface area: 92.1 Å²
H-bond donors / acceptors: 2 / 7
Rotatable bonds: 9

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

289499-45-2

SMILES

C=CC(O)=Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1.Cl.Cl

InChIKey

JZZFDCXSFTVOJY-UHFFFAOYSA-N

InChI

InChI=1S/C24H25ClFN5O3.2ClH/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16;;/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29);2*1H

Weigh it out

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

Names and synonyms

4 names

2-Propenamide, N-[4-[(3-chloro-4-fluorophenyl)amino]-7-[3-(4-morpholinyl)propoxy]-6-quinazolinyl]-, hydrochloride (1:2)
2-Propenamide, N-[4-[(3-chloro-4-fluorophenyl)amino]-7-[3-(4-morpholinyl)propoxy]-6-quinazolinyl]-, dihydrochloride
PD 183805
CI 1033

Work with Canertinib dihydrochloride

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.

Canertinib267243-28-7Free base

Similar compounds

4-(3-Chloro-4-fluorophenylamino)-7-methoxy-6-[3-(4-morpholinyl)propoxy]quinazoline hydrochloride184475-55-670 % similar Gefitinib184475-35-268 % similar Dacomitinib1110813-31-461 % similar (S)-N-(4-((3-Chloro-4-fluorophenyl)amino)-7-((tetrahydrofuran-3-yl)oxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide439081-18-254 % similar Afatinib850140-72-654 % similar Diethyl P-(2-((4-((3-chloro-4-fluorophenyl)amino)-7-(((3S)-tetrahydro-3-furanyl)oxy)-6-quinazolinyl)amino)-2-oxoethyl)phosphonate618061-76-047 % similar 4-(3-Chloro-4-fluorophenylamino)-7-methoxyquinazolin-6-ol184475-71-645 % similar N4-(3-Chloro-4-fluorophenyl)-7-[[(3S)-tetrahydro-3-furanyl]oxy]-4,6-quinazolinediamine314771-76-144 % similar

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

Elsewhere

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