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

C27H29N3O4 — CID 58016766

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

6-[[6-(2-ethylphenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid (PubChem CID 58016766) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 6-[[6-(2-ethylphenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[[6-(2-ethylphenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid
• PubChem CID: 58016766
• Molecular Formula: C27H29N3O4
• Molecular Weight: 459.55 g/mol
• Exact Mass: 459.22
• IUPAC Name: 6-[[6-(2-ethylphenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid
• SMILES: CCc1ccccc1-c1oc2ncnc(NCCCCCC(=O)O)c2c1-c1ccc(OC)cc1
• InChI: InChI=1S/C27H29N3O4/c1-3-18-9-6-7-10-21(18)25-23(19-12-14-20(33-2)15-13-19)24-26(29-17-30-27(24)34-25)28-16-8-4-5-11-22(31)32/h6-7,9-10,12-15,17H,3-5,8,11,16H2,1-2H3,(H,31,32)(H,28,29,30)
• InChIKey: AYVHJGKMMTUKEB-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 97.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.55
LogP ≤ 5	6.18
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-ethylphenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid?

The IUPAC name of 6-[[6-(2-ethylphenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid (CID 58016766) is 6-[[6-(2-ethylphenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid.

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

The canonical SMILES for 6-[[6-(2-ethylphenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid is CCc1ccccc1-c1oc2ncnc(NCCCCCC(=O)O)c2c1-c1ccc(OC)cc1.

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

The InChIKey is AYVHJGKMMTUKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-3-18-9-6-7-10-21(18)25-23(19-12-14-20(33-2)15-13-19)24-26(29-17-30-27(24)34-25)28-16-8-4-5-11-22(31)32/h6-7,9-10,12-15,17H,3-5,8,11,16H2,1-2H3,(H,31,32)(H,28,29,30).

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

6-[[6-(2-ethylphenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid has a molecular weight of 459.55 g/mol, XLogP of 6.18, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[6-(2-ethylphenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid is sourced from PubChem (CID 58016766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).