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

C26H27N3O5 — CID 58016838

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

6-[[6-(2-methoxyphenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid (PubChem CID 58016838) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is 6-[[6-(2-methoxyphenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[[6-(2-methoxyphenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid
• PubChem CID: 58016838
• Molecular Formula: C26H27N3O5
• Molecular Weight: 461.52 g/mol
• Exact Mass: 461.20
• IUPAC Name: 6-[[6-(2-methoxyphenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid
• SMILES: COc1ccc(-c2c(-c3ccccc3OC)oc3ncnc(NCCCCCC(=O)O)c23)cc1
• InChI: InChI=1S/C26H27N3O5/c1-32-18-13-11-17(12-14-18)22-23-25(27-15-7-3-4-10-21(30)31)28-16-29-26(23)34-24(22)19-8-5-6-9-20(19)33-2/h5-6,8-9,11-14,16H,3-4,7,10,15H2,1-2H3,(H,30,31)(H,27,28,29)
• InChIKey: IQNFLFKBEDLNIR-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 106.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.52
LogP ≤ 5	5.63
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-methoxyphenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid?

The IUPAC name of 6-[[6-(2-methoxyphenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid (CID 58016838) is 6-[[6-(2-methoxyphenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid.

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

The canonical SMILES for 6-[[6-(2-methoxyphenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid is COc1ccc(-c2c(-c3ccccc3OC)oc3ncnc(NCCCCCC(=O)O)c23)cc1.

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

The InChIKey is IQNFLFKBEDLNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5/c1-32-18-13-11-17(12-14-18)22-23-25(27-15-7-3-4-10-21(30)31)28-16-29-26(23)34-24(22)19-8-5-6-9-20(19)33-2/h5-6,8-9,11-14,16H,3-4,7,10,15H2,1-2H3,(H,30,31)(H,27,28,29).

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

6-[[6-(2-methoxyphenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid has a molecular weight of 461.52 g/mol, XLogP of 5.63, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[6-(2-methoxyphenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid is sourced from PubChem (CID 58016838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).