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

C26H26FN3O5 — CID 58016898

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

6-[[6-(2-fluoro-6-methoxyphenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid (PubChem CID 58016898) has the molecular formula C26H26FN3O5 and a molecular weight of 479.51 g/mol. Its IUPAC name is 6-[[6-(2-fluoro-6-methoxyphenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[[6-(2-fluoro-6-methoxyphenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid
• PubChem CID: 58016898
• Molecular Formula: C26H26FN3O5
• Molecular Weight: 479.51 g/mol
• Exact Mass: 479.19
• IUPAC Name: 6-[[6-(2-fluoro-6-methoxyphenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid
• SMILES: COc1ccc(-c2c(-c3c(F)cccc3OC)oc3ncnc(NCCCCCC(=O)O)c23)cc1
• InChI: InChI=1S/C26H26FN3O5/c1-33-17-12-10-16(11-13-17)21-23-25(28-14-5-3-4-9-20(31)32)29-15-30-26(23)35-24(21)22-18(27)7-6-8-19(22)34-2/h6-8,10-13,15H,3-5,9,14H2,1-2H3,(H,31,32)(H,28,29,30)
• InChIKey: MDILVWUGYWHKHD-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 106.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.51
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 6-[[6-(2-fluoro-6-methoxyphenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid (CID 58016898) is 6-[[6-(2-fluoro-6-methoxyphenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid.

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

The canonical SMILES for 6-[[6-(2-fluoro-6-methoxyphenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid is COc1ccc(-c2c(-c3c(F)cccc3OC)oc3ncnc(NCCCCCC(=O)O)c23)cc1.

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

The InChIKey is MDILVWUGYWHKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O5/c1-33-17-12-10-16(11-13-17)21-23-25(28-14-5-3-4-9-20(31)32)29-15-30-26(23)35-24(21)22-18(27)7-6-8-19(22)34-2/h6-8,10-13,15H,3-5,9,14H2,1-2H3,(H,31,32)(H,28,29,30).

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

6-[[6-(2-fluoro-6-methoxyphenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid has a molecular weight of 479.51 g/mol, XLogP of 5.77, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[6-(2-fluoro-6-methoxyphenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid is sourced from PubChem (CID 58016898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).