2-[2-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxyethylamino]-2-methoxypropanal

C21H22ClFN4O4 — CID 91055671

IUPAC2-[2-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxyethylamino]-2-methoxypropanal
SMILESCOc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCNC(C)(C=O)OC
InChIInChI=1S/C21H22ClFN4O4/c1-21(11-28,30-3)26-6-7-31-19-10-17-14(9-18(19)29-2)20(25-12-24-17)27-16-5-4-13(22)8-15(16)23/h4-5,8-12,26H,6-7H2,1-3H3,(H,24,25,27)
InChIKeyFMZJZNDHACPUOH-UHFFFAOYSA-N
MW448.88 g/mol
LogP3.70
Rot. Bonds10

About 2-[2-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxyethylamino]-2-methoxypropanal

2-[2-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxyethylamino]-2-methoxypropanal (PubChem CID 91055671) has the molecular formula C21H22ClFN4O4 and a molecular weight of 448.88 g/mol. Its IUPAC name is 2-[2-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxyethylamino]-2-methoxypropanal.

Molecular Properties

Compound Name2-[2-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxyethylamino]-2-methoxypropanal
PubChem CID91055671
Molecular FormulaC21H22ClFN4O4
Molecular Weight448.88 g/mol
Exact Mass448.13
IUPAC Name2-[2-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxyethylamino]-2-methoxypropanal
SMILESCOc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCNC(C)(C=O)OC
InChIInChI=1S/C21H22ClFN4O4/c1-21(11-28,30-3)26-6-7-31-19-10-17-14(9-18(19)29-2)20(25-12-24-17)27-16-5-4-13(22)8-15(16)23/h4-5,8-12,26H,6-7H2,1-3H3,(H,24,25,27)
InChIKeyFMZJZNDHACPUOH-UHFFFAOYSA-N
XLogP3.70
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.88
LogP ≤ 53.70
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[2-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxyethylamino]-2-methoxypropanal with MolForge

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Related Compounds

N-(4-chloro-2-fluorophenyl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine
CID 10982156
N-(4-chloro-2-fluorophenyl)-7-(2-ethylsulfonylethoxy)-6-methoxyquinazolin-4-amine
CID 18753444
ethyl 4-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxybutanoate
CID 22478301
1-[2-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxyethyl]pyrrolidin-2-one
CID 18753416
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-phenylmethoxyquinazolin-4-amine;hydrochloride
CID 22478265
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[2-[methyl(pyridin-4-yl)amino]ethoxy]quinazolin-4-amine
CID 5329026
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(pyridin-4-ylmethoxy)quinazolin-4-amine;hydrochloride
CID 22624902
3-[2-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxyethyl]-1H-pyridin-2-one
CID 67669299
N-(4-chloro-2-fluorophenyl)-7-[2-[(2,6-dimethyl-4-pyridinyl)-methylamino]ethoxy]-6-methoxyquinazolin-4-amine
CID 22624991
N-(4-chloro-2-fluorophenyl)-7-[2-(2,5-dimethylimidazol-1-yl)ethoxy]-6-methoxyquinazolin-4-amine;hydrochloride
CID 22625051
6-bromo-N-(4-chloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine
CID 146246329
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[2-[methyl-(6-methylpyrimidin-4-yl)amino]ethoxy]quinazolin-4-amine;hydrochloride
CID 22624940

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxyethylamino]-2-methoxypropanal?
The IUPAC name of 2-[2-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxyethylamino]-2-methoxypropanal (CID 91055671) is 2-[2-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxyethylamino]-2-methoxypropanal.
What is the SMILES notation for 2-[2-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxyethylamino]-2-methoxypropanal?
The canonical SMILES for 2-[2-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxyethylamino]-2-methoxypropanal is COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCNC(C)(C=O)OC.
What is the InChIKey of 2-[2-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxyethylamino]-2-methoxypropanal?
The InChIKey is FMZJZNDHACPUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O4/c1-21(11-28,30-3)26-6-7-31-19-10-17-14(9-18(19)29-2)20(25-12-24-17)27-16-5-4-13(22)8-15(16)23/h4-5,8-12,26H,6-7H2,1-3H3,(H,24,25,27).
What are the key properties of 2-[2-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxyethylamino]-2-methoxypropanal?
2-[2-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxyethylamino]-2-methoxypropanal has a molecular weight of 448.88 g/mol, XLogP of 3.70, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxyethylamino]-2-methoxypropanal is sourced from PubChem (CID 91055671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).