1-[4-[4-[5-[3-(dimethylamino)-4-fluorophenyl]-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

C32H34FN5O4 — CID 166086237

About 1-[4-[4-[5-[3-(dimethylamino)-4-fluorophenyl]-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

1-[4-[4-[5-[3-(dimethylamino)-4-fluorophenyl]-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 166086237) has the molecular formula C32H34FN5O4 and a molecular weight of 571.65 g/mol. Its IUPAC name is 1-[4-[4-[5-[3-(dimethylamino)-4-fluorophenyl]-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-[5-[3-(dimethylamino)-4-fluorophenyl]-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 166086237
• Molecular Formula: C32H34FN5O4
• Molecular Weight: 571.65 g/mol
• Exact Mass: 571.26
• IUPAC Name: 1-[4-[4-[5-[3-(dimethylamino)-4-fluorophenyl]-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(Oc2cc3c(Nc4cc(-c5ccc(F)c(N(C)C)c5)ccc4OC)ncnc3cc2OC)CC1
• InChI: InChI=1S/C32H34FN5O4/c1-6-31(39)38-13-11-22(12-14-38)42-30-17-23-25(18-29(30)41-5)34-19-35-32(23)36-26-15-20(8-10-28(26)40-4)21-7-9-24(33)27(16-21)37(2)3/h6-10,15-19,22H,1,11-14H2,2-5H3,(H,34,35,36)
• InChIKey: UVUKBUJRZGLTNI-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 89.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.65
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-[3-(dimethylamino)-4-fluorophenyl]-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[4-[5-[3-(dimethylamino)-4-fluorophenyl]-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (CID 166086237) is 1-[4-[4-[5-[3-(dimethylamino)-4-fluorophenyl]-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[4-[5-[3-(dimethylamino)-4-fluorophenyl]-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[4-[5-[3-(dimethylamino)-4-fluorophenyl]-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2cc3c(Nc4cc(-c5ccc(F)c(N(C)C)c5)ccc4OC)ncnc3cc2OC)CC1.

What is the InChIKey of 1-[4-[4-[5-[3-(dimethylamino)-4-fluorophenyl]-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The InChIKey is UVUKBUJRZGLTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN5O4/c1-6-31(39)38-13-11-22(12-14-38)42-30-17-23-25(18-29(30)41-5)34-19-35-32(23)36-26-15-20(8-10-28(26)40-4)21-7-9-24(33)27(16-21)37(2)3/h6-10,15-19,22H,1,11-14H2,2-5H3,(H,34,35,36).

What are the key properties of 1-[4-[4-[5-[3-(dimethylamino)-4-fluorophenyl]-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

1-[4-[4-[5-[3-(dimethylamino)-4-fluorophenyl]-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 571.65 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[5-[3-(dimethylamino)-4-fluorophenyl]-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166086237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).