1-[4-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxypiperidin-1-yl]-2-ethoxyethanone

C26H30ClFN4O5 — CID 142785443

IUPAC1-[4-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxypiperidin-1-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1CCC(Oc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OCCOC)CC1
InChIInChI=1S/C26H30ClFN4O5/c1-3-35-15-25(33)32-8-6-18(7-9-32)37-24-13-19-22(14-23(24)36-11-10-34-2)29-16-30-26(19)31-17-4-5-21(28)20(27)12-17/h4-5,12-14,16,18H,3,6-11,15H2,1-2H3,(H,29,30,31)
InChIKeyISKYMXOMVHQPRB-UHFFFAOYSA-N
MW533.00 g/mol
LogP4.60
Rot. Bonds11

About 1-[4-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxypiperidin-1-yl]-2-ethoxyethanone

1-[4-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxypiperidin-1-yl]-2-ethoxyethanone (PubChem CID 142785443) has the molecular formula C26H30ClFN4O5 and a molecular weight of 533.00 g/mol. Its IUPAC name is 1-[4-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxypiperidin-1-yl]-2-ethoxyethanone.

Molecular Properties

Compound Name1-[4-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxypiperidin-1-yl]-2-ethoxyethanone
PubChem CID142785443
Molecular FormulaC26H30ClFN4O5
Molecular Weight533.00 g/mol
Exact Mass532.19
IUPAC Name1-[4-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxypiperidin-1-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1CCC(Oc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OCCOC)CC1
InChIInChI=1S/C26H30ClFN4O5/c1-3-35-15-25(33)32-8-6-18(7-9-32)37-24-13-19-22(14-23(24)36-11-10-34-2)29-16-30-26(19)31-17-4-5-21(28)20(27)12-17/h4-5,12-14,16,18H,3,6-11,15H2,1-2H3,(H,29,30,31)
InChIKeyISKYMXOMVHQPRB-UHFFFAOYSA-N
XLogP4.60
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.00
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxypiperidin-1-yl]-2-ethoxyethanone with MolForge

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Related Compounds

[4-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxypiperidin-1-yl]-morpholin-4-ylmethanone
CID 11330434
1-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-hydroxybutan-1-one
CID 58294920
4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-methylpiperidine-1-carboxamide
CID 20819693
ethyl 7-[4-(3-chloro-4-fluoroanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyheptanoate
CID 69009484
1-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-3-methylimidazolidin-2-one
CID 20819661
N-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethyl]pyrrolidine-1-carboxamide
CID 20819713
1-[4-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25128361
7-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-(oxiran-2-yl)heptan-1-one
CID 42597705
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine
CID 59772897
bis(N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N-methylmorpholine-4-carboxamide);trihydrate
CID 53353656
1-[4-[4-(3-chloro-2,4-difluoroanilino)-7-propoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 59404877
1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-3-diethoxyphosphorylpropan-2-one
CID 159161370

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxypiperidin-1-yl]-2-ethoxyethanone?
The IUPAC name of 1-[4-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxypiperidin-1-yl]-2-ethoxyethanone (CID 142785443) is 1-[4-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxypiperidin-1-yl]-2-ethoxyethanone.
What is the SMILES notation for 1-[4-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxypiperidin-1-yl]-2-ethoxyethanone?
The canonical SMILES for 1-[4-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxypiperidin-1-yl]-2-ethoxyethanone is CCOCC(=O)N1CCC(Oc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OCCOC)CC1.
What is the InChIKey of 1-[4-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxypiperidin-1-yl]-2-ethoxyethanone?
The InChIKey is ISKYMXOMVHQPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClFN4O5/c1-3-35-15-25(33)32-8-6-18(7-9-32)37-24-13-19-22(14-23(24)36-11-10-34-2)29-16-30-26(19)31-17-4-5-21(28)20(27)12-17/h4-5,12-14,16,18H,3,6-11,15H2,1-2H3,(H,29,30,31).
What are the key properties of 1-[4-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxypiperidin-1-yl]-2-ethoxyethanone?
1-[4-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxypiperidin-1-yl]-2-ethoxyethanone has a molecular weight of 533.00 g/mol, XLogP of 4.60, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxypiperidin-1-yl]-2-ethoxyethanone is sourced from PubChem (CID 142785443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).