6-[[5-[4-(ethylamino)phenyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hexanoic acid

C26H28N4O3 — CID 58016772

About 6-[[5-[4-(ethylamino)phenyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hexanoic acid

6-[[5-[4-(ethylamino)phenyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hexanoic acid (PubChem CID 58016772) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 6-[[5-[4-(ethylamino)phenyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[[5-[4-(ethylamino)phenyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hexanoic acid
• PubChem CID: 58016772
• Molecular Formula: C26H28N4O3
• Molecular Weight: 444.54 g/mol
• Exact Mass: 444.22
• IUPAC Name: 6-[[5-[4-(ethylamino)phenyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hexanoic acid
• SMILES: CCNc1ccc(-c2c(-c3ccccc3)oc3ncnc(NCCCCCC(=O)O)c23)cc1
• InChI: InChI=1S/C26H28N4O3/c1-2-27-20-14-12-18(13-15-20)22-23-25(28-16-8-4-7-11-21(31)32)29-17-30-26(23)33-24(22)19-9-5-3-6-10-19/h3,5-6,9-10,12-15,17,27H,2,4,7-8,11,16H2,1H3,(H,31,32)(H,28,29,30)
• InChIKey: XKVKDGBVJNZATL-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 100.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.54
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	3
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-[[5-[4-(ethylamino)phenyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hexanoic acid?

The IUPAC name of 6-[[5-[4-(ethylamino)phenyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hexanoic acid (CID 58016772) is 6-[[5-[4-(ethylamino)phenyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hexanoic acid.

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

The canonical SMILES for 6-[[5-[4-(ethylamino)phenyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hexanoic acid is CCNc1ccc(-c2c(-c3ccccc3)oc3ncnc(NCCCCCC(=O)O)c23)cc1.

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

The InChIKey is XKVKDGBVJNZATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-2-27-20-14-12-18(13-15-20)22-23-25(28-16-8-4-7-11-21(31)32)29-17-30-26(23)33-24(22)19-9-5-3-6-10-19/h3,5-6,9-10,12-15,17,27H,2,4,7-8,11,16H2,1H3,(H,31,32)(H,28,29,30).

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

6-[[5-[4-(ethylamino)phenyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hexanoic acid has a molecular weight of 444.54 g/mol, XLogP of 6.05, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-[4-(ethylamino)phenyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hexanoic acid is sourced from PubChem (CID 58016772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).