2-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethylamino]acetaldehyde

C23H24ClFN4O4 — CID 91214199

IUPAC2-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethylamino]acetaldehyde
SMILESO=CCNCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCOCC1
InChIInChI=1S/C23H24ClFN4O4/c24-18-11-15(1-2-19(18)25)29-23-17-12-22(33-16-3-8-31-9-4-16)21(13-20(17)27-14-28-23)32-10-6-26-5-7-30/h1-2,7,11-14,16,26H,3-6,8-10H2,(H,27,28,29)
InChIKeyMYEZIOMWIGFIKZ-UHFFFAOYSA-N
MW474.92 g/mol
LogP3.89
Rot. Bonds10

About 2-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethylamino]acetaldehyde

2-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethylamino]acetaldehyde (PubChem CID 91214199) has the molecular formula C23H24ClFN4O4 and a molecular weight of 474.92 g/mol. Its IUPAC name is 2-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethylamino]acetaldehyde.

Molecular Properties

Compound Name2-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethylamino]acetaldehyde
PubChem CID91214199
Molecular FormulaC23H24ClFN4O4
Molecular Weight474.92 g/mol
Exact Mass474.15
IUPAC Name2-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethylamino]acetaldehyde
SMILESO=CCNCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCOCC1
InChIInChI=1S/C23H24ClFN4O4/c24-18-11-15(1-2-19(18)25)29-23-17-12-22(33-16-3-8-31-9-4-16)21(13-20(17)27-14-28-23)32-10-6-26-5-7-30/h1-2,7,11-14,16,26H,3-6,8-10H2,(H,27,28,29)
InChIKeyMYEZIOMWIGFIKZ-UHFFFAOYSA-N
XLogP3.89
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.92
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethylamino]acetaldehyde with MolForge

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Related Compounds

N-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethyl]pyrrolidine-1-carboxamide
CID 20819713
N-(3-chloro-4-fluorophenyl)-7-(oxolan-3-yloxy)-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
CID 143534857
1-[3-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxypropyl]pyrrolidin-2-one
CID 20819638
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
CID 10216011
[4-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxypiperidin-1-yl]-morpholin-4-ylmethanone
CID 11330434
N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]formamide
CID 154631182
N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-sulfonamide;N-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethyl]acetamide
CID 87434666
4-[2-[4-(3-chloro-4-fluoroanilino)-6-cyclobutyloxyquinazolin-7-yl]oxyethyl]-6,6-dimethylmorpholin-2-one
CID 18762834
6-(2-bromoethoxy)-N-(3-chloro-4-fluorophenyl)-7-(oxolan-2-ylmethoxy)quinazolin-4-amine
CID 18762794
4-[2-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]ethyl]morpholin-3-one
CID 20819686
4-[[4-(3-chloro-4-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]amino]-N,N-dimethylbut-2-enamide
CID 66670160
4-[[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]amino]-N,N-dimethylbut-2-enamide
CID 66780352

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethylamino]acetaldehyde?
The IUPAC name of 2-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethylamino]acetaldehyde (CID 91214199) is 2-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethylamino]acetaldehyde.
What is the SMILES notation for 2-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethylamino]acetaldehyde?
The canonical SMILES for 2-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethylamino]acetaldehyde is O=CCNCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCOCC1.
What is the InChIKey of 2-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethylamino]acetaldehyde?
The InChIKey is MYEZIOMWIGFIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN4O4/c24-18-11-15(1-2-19(18)25)29-23-17-12-22(33-16-3-8-31-9-4-16)21(13-20(17)27-14-28-23)32-10-6-26-5-7-30/h1-2,7,11-14,16,26H,3-6,8-10H2,(H,27,28,29).
What are the key properties of 2-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethylamino]acetaldehyde?
2-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethylamino]acetaldehyde has a molecular weight of 474.92 g/mol, XLogP of 3.89, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethylamino]acetaldehyde is sourced from PubChem (CID 91214199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).