4-[[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethylamino]methyl]benzaldehyde;N-methylhydroxylamine

C26H27ClFN5O4 — CID 143645995

IUPAC4-[[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethylamino]methyl]benzaldehyde;N-methylhydroxylamine
SMILESCNO.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNCc1ccc(C=O)cc1
InChIInChI=1S/C25H22ClFN4O3.CH5NO/c1-33-23-12-22-19(25(30-15-29-22)31-18-6-7-21(27)20(26)10-18)11-24(23)34-9-8-28-13-16-2-4-17(14-32)5-3-16;1-2-3/h2-7,10-12,14-15,28H,8-9,13H2,1H3,(H,29,30,31);2-3H,1H3
InChIKeyOQYCXOSMALBFNZ-UHFFFAOYSA-N
MW527.98 g/mol
LogP4.75
Rot. Bonds10

About 4-[[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethylamino]methyl]benzaldehyde;N-methylhydroxylamine

4-[[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethylamino]methyl]benzaldehyde;N-methylhydroxylamine (PubChem CID 143645995) has the molecular formula C26H27ClFN5O4 and a molecular weight of 527.98 g/mol. Its IUPAC name is 4-[[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethylamino]methyl]benzaldehyde;N-methylhydroxylamine.

Molecular Properties

Compound Name4-[[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethylamino]methyl]benzaldehyde;N-methylhydroxylamine
PubChem CID143645995
Molecular FormulaC26H27ClFN5O4
Molecular Weight527.98 g/mol
Exact Mass527.17
IUPAC Name4-[[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethylamino]methyl]benzaldehyde;N-methylhydroxylamine
SMILESCNO.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNCc1ccc(C=O)cc1
InChIInChI=1S/C25H22ClFN4O3.CH5NO/c1-33-23-12-22-19(25(30-15-29-22)31-18-6-7-21(27)20(26)10-18)11-24(23)34-9-8-28-13-16-2-4-17(14-32)5-3-16;1-2-3/h2-7,10-12,14-15,28H,8-9,13H2,1H3,(H,29,30,31);2-3H,1H3
InChIKeyOQYCXOSMALBFNZ-UHFFFAOYSA-N
XLogP4.75
TPSA117.63 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.98
LogP ≤ 54.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethylamino]methyl]benzaldehyde;N-methylhydroxylamine with MolForge

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Related Compounds

3-[4-[[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 91470856
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine
CID 59772897
N-(3-chloro-4-fluorophenyl)-6-[3-(dimethylamino)propoxy]-7-methoxyquinazolin-4-amine
CID 19077498
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-prop-2-enoxyquinazolin-4-amine
CID 21098401
7-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one
CID 58172592
N-(3-chloro-4-fluorophenyl)-6-(ethoxymethoxy)-7-methoxyquinazolin-4-amine
CID 150119813
CID 72715104
CID 72715104
7-chloro-N-(3-chloro-4-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 19001458
N-(3-chloro-4-fluorophenyl)-7-(3-imidazol-1-ylpropoxy)-6-methoxyquinazolin-4-amine
CID 129239945
3-[2-(2-aminoethoxy)ethoxy]-N-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]propanamide
CID 163927751
7-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-(oxiran-2-yl)heptan-1-one
CID 42597705
4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxysulfanyl-N-hydroxybutanamide
CID 143645931

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethylamino]methyl]benzaldehyde;N-methylhydroxylamine?
The IUPAC name of 4-[[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethylamino]methyl]benzaldehyde;N-methylhydroxylamine (CID 143645995) is 4-[[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethylamino]methyl]benzaldehyde;N-methylhydroxylamine.
What is the SMILES notation for 4-[[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethylamino]methyl]benzaldehyde;N-methylhydroxylamine?
The canonical SMILES for 4-[[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethylamino]methyl]benzaldehyde;N-methylhydroxylamine is CNO.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNCc1ccc(C=O)cc1.
What is the InChIKey of 4-[[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethylamino]methyl]benzaldehyde;N-methylhydroxylamine?
The InChIKey is OQYCXOSMALBFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN4O3.CH5NO/c1-33-23-12-22-19(25(30-15-29-22)31-18-6-7-21(27)20(26)10-18)11-24(23)34-9-8-28-13-16-2-4-17(14-32)5-3-16;1-2-3/h2-7,10-12,14-15,28H,8-9,13H2,1H3,(H,29,30,31);2-3H,1H3.
What are the key properties of 4-[[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethylamino]methyl]benzaldehyde;N-methylhydroxylamine?
4-[[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethylamino]methyl]benzaldehyde;N-methylhydroxylamine has a molecular weight of 527.98 g/mol, XLogP of 4.75, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethylamino]methyl]benzaldehyde;N-methylhydroxylamine is sourced from PubChem (CID 143645995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).