chempirical

Erlotinib

C22H23N3O4CAS 183321-74-6393.44 g/mol

Open in Covalent MOL file
HNNNOOOO
AlkyneEtherSecondary amine

Properties

Molecular formula
C22H23N3O4
Molar mass
393.44 g/mol
Exact mass
393.1689 Da
Melting point
159–160 °C
logP
3.41Crippen estimate
Polar surface area
74.7 Ų
H-bond donors / acceptors
1 / 7
Rotatable bonds
10

Identifiers

CAS number
183321-74-6
SMILES
C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
InChIKey
AAKJLRGGTJKAMG-UHFFFAOYSA-N
InChI
InChI=1S/C22H23N3O4/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)

Weigh it out

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

Names and synonyms

6 names
  • 4-Quinazolinamine, N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)-
  • N-(3-Ethynylphenyl)-6,7-bis(2-methoxyethoxy)-4-quinazolinamine
  • OSI 744
  • NSC 718781
  • R 1415
  • 4-[(3-Ethynylphenyl)amino]-6,7-bis(2-methoxyethoxy)quinazoline

Work with Erlotinib

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

Erlotinib hydrochloride183319-69-994 % similar Icotinib610798-31-783 % 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)quinazoline183322-18-150 % similar 6,7-Bis(2-methoxyethoxy)quinazolin-4(3H)-one179688-29-048 % similar Gefitinib184475-35-242 % similar N-[4-[(3-Bromophenyl)amino]-6-quinazolinyl]-2-butynamide194423-06-834 % similar

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

Elsewhere

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