8-oxo-8-[4-[4-(2-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]octanoic acid

C28H31N5O3 — CID 69164350

About 8-oxo-8-[4-[4-(2-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]octanoic acid

8-oxo-8-[4-[4-(2-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]octanoic acid (PubChem CID 69164350) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is 8-oxo-8-[4-[4-(2-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]octanoic acid.

Molecular Properties

• Compound Name: 8-oxo-8-[4-[4-(2-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]octanoic acid
• PubChem CID: 69164350
• Molecular Formula: C28H31N5O3
• Molecular Weight: 485.59 g/mol
• Exact Mass: 485.24
• IUPAC Name: 8-oxo-8-[4-[4-(2-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]octanoic acid
• SMILES: O=C(O)CCCCCCC(=O)Nc1ccc(-c2cc3c(NCCc4ccccc4)ncnc3[nH]2)cc1
• InChI: InChI=1S/C28H31N5O3/c34-25(10-6-1-2-7-11-26(35)36)32-22-14-12-21(13-15-22)24-18-23-27(30-19-31-28(23)33-24)29-17-16-20-8-4-3-5-9-20/h3-5,8-9,12-15,18-19H,1-2,6-7,10-11,16-17H2,(H,32,34)(H,35,36)(H2,29,30,31,33)
• InChIKey: BFLONXIGPIVIAK-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 120.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.59
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-oxo-8-[4-[4-(2-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]octanoic acid?

The IUPAC name of 8-oxo-8-[4-[4-(2-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]octanoic acid (CID 69164350) is 8-oxo-8-[4-[4-(2-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]octanoic acid.

What is the SMILES notation for 8-oxo-8-[4-[4-(2-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]octanoic acid?

The canonical SMILES for 8-oxo-8-[4-[4-(2-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]octanoic acid is O=C(O)CCCCCCC(=O)Nc1ccc(-c2cc3c(NCCc4ccccc4)ncnc3[nH]2)cc1.

What is the InChIKey of 8-oxo-8-[4-[4-(2-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]octanoic acid?

The InChIKey is BFLONXIGPIVIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3/c34-25(10-6-1-2-7-11-26(35)36)32-22-14-12-21(13-15-22)24-18-23-27(30-19-31-28(23)33-24)29-17-16-20-8-4-3-5-9-20/h3-5,8-9,12-15,18-19H,1-2,6-7,10-11,16-17H2,(H,32,34)(H,35,36)(H2,29,30,31,33).

What are the key properties of 8-oxo-8-[4-[4-(2-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]octanoic acid?

8-oxo-8-[4-[4-(2-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]octanoic acid has a molecular weight of 485.59 g/mol, XLogP of 5.64, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-oxo-8-[4-[4-(2-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]octanoic acid is sourced from PubChem (CID 69164350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).