1-[3-fluoro-4-[7-methoxy-4-(2-methoxy-5-thiophen-2-ylanilino)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

C28H27FN4O4S — CID 166086213

About 1-[3-fluoro-4-[7-methoxy-4-(2-methoxy-5-thiophen-2-ylanilino)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

1-[3-fluoro-4-[7-methoxy-4-(2-methoxy-5-thiophen-2-ylanilino)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 166086213) has the molecular formula C28H27FN4O4S and a molecular weight of 534.61 g/mol. Its IUPAC name is 1-[3-fluoro-4-[7-methoxy-4-(2-methoxy-5-thiophen-2-ylanilino)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-fluoro-4-[7-methoxy-4-(2-methoxy-5-thiophen-2-ylanilino)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 166086213
• Molecular Formula: C28H27FN4O4S
• Molecular Weight: 534.61 g/mol
• Exact Mass: 534.17
• IUPAC Name: 1-[3-fluoro-4-[7-methoxy-4-(2-methoxy-5-thiophen-2-ylanilino)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(Oc2cc3c(Nc4cc(-c5cccs5)ccc4OC)ncnc3cc2OC)C(F)C1
• InChI: InChI=1S/C28H27FN4O4S/c1-4-27(34)33-10-9-22(19(29)15-33)37-25-13-18-20(14-24(25)36-3)30-16-31-28(18)32-21-12-17(7-8-23(21)35-2)26-6-5-11-38-26/h4-8,11-14,16,19,22H,1,9-10,15H2,2-3H3,(H,30,31,32)
• InChIKey: ONGZMSYZJXXRES-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 85.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.61
LogP ≤ 5	5.62
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-[3-fluoro-4-[7-methoxy-4-(2-methoxy-5-thiophen-2-ylanilino)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-fluoro-4-[7-methoxy-4-(2-methoxy-5-thiophen-2-ylanilino)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (CID 166086213) is 1-[3-fluoro-4-[7-methoxy-4-(2-methoxy-5-thiophen-2-ylanilino)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-fluoro-4-[7-methoxy-4-(2-methoxy-5-thiophen-2-ylanilino)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-fluoro-4-[7-methoxy-4-(2-methoxy-5-thiophen-2-ylanilino)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2cc3c(Nc4cc(-c5cccs5)ccc4OC)ncnc3cc2OC)C(F)C1.

What is the InChIKey of 1-[3-fluoro-4-[7-methoxy-4-(2-methoxy-5-thiophen-2-ylanilino)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The InChIKey is ONGZMSYZJXXRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O4S/c1-4-27(34)33-10-9-22(19(29)15-33)37-25-13-18-20(14-24(25)36-3)30-16-31-28(18)32-21-12-17(7-8-23(21)35-2)26-6-5-11-38-26/h4-8,11-14,16,19,22H,1,9-10,15H2,2-3H3,(H,30,31,32).

What are the key properties of 1-[3-fluoro-4-[7-methoxy-4-(2-methoxy-5-thiophen-2-ylanilino)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

1-[3-fluoro-4-[7-methoxy-4-(2-methoxy-5-thiophen-2-ylanilino)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 534.61 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-4-[7-methoxy-4-(2-methoxy-5-thiophen-2-ylanilino)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166086213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).