N4-(3-Chloro-4-fluorophenyl)-7-[[(3S)-tetrahydro-3-furanyl]oxy]-4,6-quinazolinediamine

C₁₈H₁₆ClFN₄O₂CAS 314771-76-1374.80 g/mol

Open in Covalent MOL file

Aryl halide Ether Primary amine Secondary amine

Properties

Molecular formula: C₁₈H₁₆ClFN₄O₂
Molar mass: 374.80 g/mol
Exact mass: 374.0946 Da
logP: 3.92Crippen estimate
Polar surface area: 82.3 Å²
H-bond donors / acceptors: 2 / 6
Rotatable bonds: 4
Stereocentres: Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H335 May cause respiratory irritation50% of notifiers

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

Precautionary statements

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

314771-76-1

SMILES

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

InChIKey

BIQABKFYKJRXII-NSHDSACASA-N

InChI

InChI=1S/C18H16ClFN4O2/c19-13-5-10(1-2-14(13)20)24-18-12-6-15(21)17(7-16(12)22-9-23-18)26-11-3-4-25-8-11/h1-2,5-7,9,11H,3-4,8,21H2,(H,22,23,24)/t11-/m0/s1

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Names and synonyms

4 names

4,6-Quinazolinediamine, N4-(3-chloro-4-fluorophenyl)-7-[[(3S)-tetrahydro-3-furanyl]oxy]-
6-Amino-4-[(3-chloro-4-fluorophenyl)amino]-7-[(S)-(tetrahydrofuran-3-yl)oxy]quinazoline
(S)-N4-(3-Chloro-4-fluorophenyl)-7-((tetrahydrofuran-3-yl)oxy)quinazoline-4,6-diamine
N4-(3-Chloro-4-fluorophenyl)-7-(((3S)-tetrahydro-3-furanyl)oxy)-4,6-quinazolinediamine

Work with N4-(3-Chloro-4-fluorophenyl)-7-[[(3S)-tetrahydro-3-furanyl]oxy]-4,6-quinazolinediamine

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

Similar compounds

(S)-N-(4-((3-Chloro-4-fluorophenyl)amino)-7-((tetrahydrofuran-3-yl)oxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide439081-18-261 % similar Afatinib850140-72-661 % similar Diethyl P-(2-((4-((3-chloro-4-fluorophenyl)amino)-7-(((3S)-tetrahydro-3-furanyl)oxy)-6-quinazolinyl)amino)-2-oxoethyl)phosphonate618061-76-060 % similar Afatinib dimaleate850140-73-758 % similar 4-(3-Chloro-4-fluorophenylamino)-7-methoxyquinazolin-6-ol184475-71-655 % similar Gefitinib184475-35-253 % similar 4-(3-Chloro-4-fluorophenylamino)-7-methoxy-6-[3-(4-morpholinyl)propoxy]quinazoline hydrochloride184475-55-651 % similar N-(3-Chloro-4-fluorophenyl)-7-methoxy-6-nitroquinazolin-4-amine179552-74-051 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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