2-fluoro-1-[4-[4-[5-(furan-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

C28H27FN4O5 — CID 166086190

IUPAC2-fluoro-1-[4-[4-[5-(furan-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
SMILESC=C(F)C(=O)N1CCC(Oc2cc3c(Nc4cc(-c5ccco5)ccc4OC)ncnc3cc2OC)CC1
InChIInChI=1S/C28H27FN4O5/c1-17(29)28(34)33-10-8-19(9-11-33)38-26-14-20-21(15-25(26)36-3)30-16-31-27(20)32-22-13-18(6-7-24(22)35-2)23-5-4-12-37-23/h4-7,12-16,19H,1,8-11H2,2-3H3,(H,30,31,32)
InChIKeyPQOMIYWHTUEYNN-UHFFFAOYSA-N
MW518.55 g/mol
LogP5.50
Rot. Bonds8

About 2-fluoro-1-[4-[4-[5-(furan-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

2-fluoro-1-[4-[4-[5-(furan-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 166086190) has the molecular formula C28H27FN4O5 and a molecular weight of 518.55 g/mol. Its IUPAC name is 2-fluoro-1-[4-[4-[5-(furan-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-fluoro-1-[4-[4-[5-(furan-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
PubChem CID166086190
Molecular FormulaC28H27FN4O5
Molecular Weight518.55 g/mol
Exact Mass518.20
IUPAC Name2-fluoro-1-[4-[4-[5-(furan-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
SMILESC=C(F)C(=O)N1CCC(Oc2cc3c(Nc4cc(-c5ccco5)ccc4OC)ncnc3cc2OC)CC1
InChIInChI=1S/C28H27FN4O5/c1-17(29)28(34)33-10-8-19(9-11-33)38-26-14-20-21(15-25(26)36-3)30-16-31-27(20)32-22-13-18(6-7-24(22)35-2)23-5-4-12-37-23/h4-7,12-16,19H,1,8-11H2,2-3H3,(H,30,31,32)
InChIKeyPQOMIYWHTUEYNN-UHFFFAOYSA-N
XLogP5.50
TPSA98.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.55
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-[4-[5-(furan-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one
CID 166086290
1-[3-[4-[5-(furan-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
CID 166086281
1-[2-[4-[5-(furan-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxy-6-azaspiro[3.4]octan-6-yl]prop-2-en-1-one
CID 166086267
1-[4-[4-[5-(1-benzofuran-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 166086372
1-[4-[4-[5-(4-fluorophenyl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 166086373
1-[4-[7-methoxy-4-[2-methoxy-5-(2,3,4,5,6-pentafluorophenyl)anilino]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 167216070
1-[4-[[4-[5-(furan-2-yl)-2-methoxyanilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 166086166
1-[4-[7-methoxy-4-[2-methoxy-5-(1,2-oxazol-4-yl)anilino]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 166086228
1-[4-[4-[5-[3-(dimethylamino)-4-fluorophenyl]-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 166086237
1-[4-[4-[2-cyclopropyloxy-5-(2,4-difluorophenyl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 167215880
1-[4-[4-[5-(5-amino-4-fluoro-2-methylphenyl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 166086418
1-[4-[7-methoxy-4-[2-methoxy-5-(oxolan-2-yl)anilino]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 166086185

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[4-[4-[5-(furan-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 2-fluoro-1-[4-[4-[5-(furan-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (CID 166086190) is 2-fluoro-1-[4-[4-[5-(furan-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 2-fluoro-1-[4-[4-[5-(furan-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 2-fluoro-1-[4-[4-[5-(furan-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is C=C(F)C(=O)N1CCC(Oc2cc3c(Nc4cc(-c5ccco5)ccc4OC)ncnc3cc2OC)CC1.
What is the InChIKey of 2-fluoro-1-[4-[4-[5-(furan-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The InChIKey is PQOMIYWHTUEYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O5/c1-17(29)28(34)33-10-8-19(9-11-33)38-26-14-20-21(15-25(26)36-3)30-16-31-27(20)32-22-13-18(6-7-24(22)35-2)23-5-4-12-37-23/h4-7,12-16,19H,1,8-11H2,2-3H3,(H,30,31,32).
What are the key properties of 2-fluoro-1-[4-[4-[5-(furan-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
2-fluoro-1-[4-[4-[5-(furan-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 518.55 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[4-[4-[5-(furan-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166086190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).