2-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-yl]oxyanilino]-2-hydroxy-N-(2-phenylethyl)acetamide

C31H34FN5O5 — CID 134566590

About 2-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-yl]oxyanilino]-2-hydroxy-N-(2-phenylethyl)acetamide

2-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-yl]oxyanilino]-2-hydroxy-N-(2-phenylethyl)acetamide (PubChem CID 134566590) has the molecular formula C31H34FN5O5 and a molecular weight of 575.64 g/mol. Its IUPAC name is 2-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-yl]oxyanilino]-2-hydroxy-N-(2-phenylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-yl]oxyanilino]-2-hydroxy-N-(2-phenylethyl)acetamide
• PubChem CID: 134566590
• Molecular Formula: C31H34FN5O5
• Molecular Weight: 575.64 g/mol
• Exact Mass: 575.25
• IUPAC Name: 2-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-yl]oxyanilino]-2-hydroxy-N-(2-phenylethyl)acetamide
• SMILES: COc1cc2c(Oc3ccc(NC(O)C(=O)NCCc4ccccc4)cc3F)ncnc2cc1OCC1CCNCC1
• InChI: InChI=1S/C31H34FN5O5/c1-40-27-16-23-25(17-28(27)41-18-21-9-12-33-13-10-21)35-19-36-31(23)42-26-8-7-22(15-24(26)32)37-30(39)29(38)34-14-11-20-5-3-2-4-6-20/h2-8,15-17,19,21,30,33,37,39H,9-14,18H2,1H3,(H,34,38)
• InChIKey: UHKOLBRBMGTLSL-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 126.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.64
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-yl]oxyanilino]-2-hydroxy-N-(2-phenylethyl)acetamide?

The IUPAC name of 2-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-yl]oxyanilino]-2-hydroxy-N-(2-phenylethyl)acetamide (CID 134566590) is 2-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-yl]oxyanilino]-2-hydroxy-N-(2-phenylethyl)acetamide.

What is the SMILES notation for 2-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-yl]oxyanilino]-2-hydroxy-N-(2-phenylethyl)acetamide?

The canonical SMILES for 2-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-yl]oxyanilino]-2-hydroxy-N-(2-phenylethyl)acetamide is COc1cc2c(Oc3ccc(NC(O)C(=O)NCCc4ccccc4)cc3F)ncnc2cc1OCC1CCNCC1.

What is the InChIKey of 2-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-yl]oxyanilino]-2-hydroxy-N-(2-phenylethyl)acetamide?

The InChIKey is UHKOLBRBMGTLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O5/c1-40-27-16-23-25(17-28(27)41-18-21-9-12-33-13-10-21)35-19-36-31(23)42-26-8-7-22(15-24(26)32)37-30(39)29(38)34-14-11-20-5-3-2-4-6-20/h2-8,15-17,19,21,30,33,37,39H,9-14,18H2,1H3,(H,34,38).

What are the key properties of 2-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-yl]oxyanilino]-2-hydroxy-N-(2-phenylethyl)acetamide?

2-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-yl]oxyanilino]-2-hydroxy-N-(2-phenylethyl)acetamide has a molecular weight of 575.64 g/mol, XLogP of 4.04, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-yl]oxyanilino]-2-hydroxy-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 134566590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).