Erlotinib hydrochloride

C₂₂H₂₄ClN₃O₄CAS 183319-69-9429.90 g/mol

Open in Covalent MOL file

Alkyne Ether Secondary amine

Properties

Molecular formula: C₂₂H₂₄ClN₃O₄
Molar mass: 429.90 g/mol
Exact mass: 429.1455 Da
Melting point: 219–221 °C
logP: 3.83Crippen estimate
Polar surface area: 74.7 Å²
H-bond donors / acceptors: 1 / 7
Rotatable bonds: 10

Hazards

Danger

H302 Harmful if swallowed91.7% of notifiers
H315 Causes skin irritation16.7% of notifiers
H317 May cause an allergic skin reaction25% of notifiers
H319 Causes serious eye irritation16.7% of notifiers
H351 Suspected of causing cancer25% of notifiers
H360 May damage fertility or the unborn child25% of notifiers
H361 Suspected of damaging fertility or the unborn child16.7% of notifiers
H411 Toxic to aquatic life with long lasting effects50% of notifiers

Aggregated from 12 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P302+P352, P305+P351+P338, P318, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P405, P501

Identifiers

CAS number

183319-69-9

SMILES

C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1.Cl

InChIKey

GTTBEUCJPZQMDZ-UHFFFAOYSA-N

InChI

InChI=1S/C22H23N3O4.ClH/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22;/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25);1H

Weigh it out

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

Names and synonyms

7 names

4-Quinazolinamine, N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)-, hydrochloride (1:1)
4-Quinazolinamine, N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)-, monohydrochloride
CP 358774
OSI 774
Tarceva
6,7-Bis(2-methoxyethoxy)-4-(3-ethynylanilino)quinazoline hydrochloride
[6,7-Bis(2-methoxyethoxy)quinazolin-4-yl]-(3-ethynylphenyl)amine hydrochloride

Work with Erlotinib hydrochloride

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.

Erlotinib183321-74-6Free base

Similar compounds

Icotinib610798-31-779 % similar 4-(3-Bromophenylamino)-6,7-dimethoxyquinazoline153436-54-552 % similar N-(3-Chlorophenyl)-6,7-dimethoxy-4-quinazolinamine153436-53-450 % similar 4-Chloro-6,7-bis(2-methoxyethoxy)quinazoline183322-18-147 % similar 6,7-Bis(2-methoxyethoxy)quinazolin-4(3H)-one179688-29-046 % similar 4-(3-Chloro-4-fluorophenylamino)-7-methoxy-6-[3-(4-morpholinyl)propoxy]quinazoline hydrochloride184475-55-645 % similar Gefitinib184475-35-243 % similar Zm 306416690206-97-437 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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