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

C26H25FN2O5 — CID 58016806

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

(6R)-6-[6-(2-fluorophenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]oxyheptanoic acid (PubChem CID 58016806) has the molecular formula C26H25FN2O5 and a molecular weight of 464.49 g/mol. Its IUPAC name is (6R)-6-[6-(2-fluorophenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]oxyheptanoic acid.

Molecular Properties

• Compound Name: (6R)-6-[6-(2-fluorophenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]oxyheptanoic acid
• PubChem CID: 58016806
• Molecular Formula: C26H25FN2O5
• Molecular Weight: 464.49 g/mol
• Exact Mass: 464.17
• IUPAC Name: (6R)-6-[6-(2-fluorophenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]oxyheptanoic acid
• SMILES: COc1ccc(-c2c(-c3ccccc3F)oc3ncnc(O[C@H](C)CCCCC(=O)O)c23)cc1
• InChI: InChI=1S/C26H25FN2O5/c1-16(7-3-6-10-21(30)31)33-25-23-22(17-11-13-18(32-2)14-12-17)24(34-26(23)29-15-28-25)19-8-4-5-9-20(19)27/h4-5,8-9,11-16H,3,6-7,10H2,1-2H3,(H,30,31)/t16-/m1/s1
• InChIKey: HPFFUINMSNBVCN-MRXNPFEDSA-N
• XLogP: 6.12
• TPSA: 94.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.49
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
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 (6R)-6-[6-(2-fluorophenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]oxyheptanoic acid?

The IUPAC name of (6R)-6-[6-(2-fluorophenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]oxyheptanoic acid (CID 58016806) is (6R)-6-[6-(2-fluorophenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]oxyheptanoic acid.

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

The canonical SMILES for (6R)-6-[6-(2-fluorophenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]oxyheptanoic acid is COc1ccc(-c2c(-c3ccccc3F)oc3ncnc(O[C@H](C)CCCCC(=O)O)c23)cc1.

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

The InChIKey is HPFFUINMSNBVCN-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H25FN2O5/c1-16(7-3-6-10-21(30)31)33-25-23-22(17-11-13-18(32-2)14-12-17)24(34-26(23)29-15-28-25)19-8-4-5-9-20(19)27/h4-5,8-9,11-16H,3,6-7,10H2,1-2H3,(H,30,31)/t16-/m1/s1.

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

(6R)-6-[6-(2-fluorophenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]oxyheptanoic acid has a molecular weight of 464.49 g/mol, XLogP of 6.12, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-[6-(2-fluorophenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]oxyheptanoic acid is sourced from PubChem (CID 58016806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).