6-[[6-(2-fluorophenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid

C25H24FN3O4 — CID 58016862

About 6-[[6-(2-fluorophenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid

6-[[6-(2-fluorophenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid (PubChem CID 58016862) has the molecular formula C25H24FN3O4 and a molecular weight of 449.48 g/mol. Its IUPAC name is 6-[[6-(2-fluorophenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[[6-(2-fluorophenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid
• PubChem CID: 58016862
• Molecular Formula: C25H24FN3O4
• Molecular Weight: 449.48 g/mol
• Exact Mass: 449.18
• IUPAC Name: 6-[[6-(2-fluorophenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid
• SMILES: COc1ccc(-c2c(-c3ccccc3F)oc3ncnc(NCCCCCC(=O)O)c23)cc1
• InChI: InChI=1S/C25H24FN3O4/c1-32-17-12-10-16(11-13-17)21-22-24(27-14-6-2-3-9-20(30)31)28-15-29-25(22)33-23(21)18-7-4-5-8-19(18)26/h4-5,7-8,10-13,15H,2-3,6,9,14H2,1H3,(H,30,31)(H,27,28,29)
• InChIKey: NFDJMMHBZGQHSE-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 97.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.48
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[6-(2-fluorophenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid?

The IUPAC name of 6-[[6-(2-fluorophenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid (CID 58016862) is 6-[[6-(2-fluorophenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid.

What is the SMILES notation for 6-[[6-(2-fluorophenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid?

The canonical SMILES for 6-[[6-(2-fluorophenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid is COc1ccc(-c2c(-c3ccccc3F)oc3ncnc(NCCCCCC(=O)O)c23)cc1.

What is the InChIKey of 6-[[6-(2-fluorophenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid?

The InChIKey is NFDJMMHBZGQHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O4/c1-32-17-12-10-16(11-13-17)21-22-24(27-14-6-2-3-9-20(30)31)28-15-29-25(22)33-23(21)18-7-4-5-8-19(18)26/h4-5,7-8,10-13,15H,2-3,6,9,14H2,1H3,(H,30,31)(H,27,28,29).

What are the key properties of 6-[[6-(2-fluorophenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid?

6-[[6-(2-fluorophenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid has a molecular weight of 449.48 g/mol, XLogP of 5.76, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[6-(2-fluorophenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid is sourced from PubChem (CID 58016862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).