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

C31H32FN5O4 — CID 166086418

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

1-[4-[4-[5-(5-amino-4-fluoro-2-methylphenyl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 166086418) has the molecular formula C31H32FN5O4 and a molecular weight of 557.63 g/mol. Its IUPAC name is 1-[4-[4-[5-(5-amino-4-fluoro-2-methylphenyl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-[5-(5-amino-4-fluoro-2-methylphenyl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 166086418
• Molecular Formula: C31H32FN5O4
• Molecular Weight: 557.63 g/mol
• Exact Mass: 557.24
• IUPAC Name: 1-[4-[4-[5-(5-amino-4-fluoro-2-methylphenyl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(Oc2cc3c(Nc4cc(-c5cc(N)c(F)cc5C)ccc4OC)ncnc3cc2OC)CC1
• InChI: InChI=1S/C31H32FN5O4/c1-5-30(38)37-10-8-20(9-11-37)41-29-15-22-25(16-28(29)40-4)34-17-35-31(22)36-26-13-19(6-7-27(26)39-3)21-14-24(33)23(32)12-18(21)2/h5-7,12-17,20H,1,8-11,33H2,2-4H3,(H,34,35,36)
• InChIKey: XWUFZDATBMJOIN-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 111.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.63
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 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) is 1-[4-[4-[5-(5-amino-4-fluoro-2-methylphenyl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[4-[4-[5-(5-amino-4-fluoro-2-methylphenyl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2cc3c(Nc4cc(-c5cc(N)c(F)cc5C)ccc4OC)ncnc3cc2OC)CC1.

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

The InChIKey is XWUFZDATBMJOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN5O4/c1-5-30(38)37-10-8-20(9-11-37)41-29-15-22-25(16-28(29)40-4)34-17-35-31(22)36-26-13-19(6-7-27(26)39-3)21-14-24(33)23(32)12-18(21)2/h5-7,12-17,20H,1,8-11,33H2,2-4H3,(H,34,35,36).

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

1-[4-[4-[5-(5-amino-4-fluoro-2-methylphenyl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 557.63 g/mol, XLogP of 5.64, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[5-(5-amino-4-fluoro-2-methylphenyl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166086418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).