8-[4-[4-(N-ethylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]-8-oxooctanoic acid

C28H31N5O3 — CID 69164345

About 8-[4-[4-(N-ethylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]-8-oxooctanoic acid

8-[4-[4-(N-ethylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]-8-oxooctanoic acid (PubChem CID 69164345) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is 8-[4-[4-(N-ethylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]-8-oxooctanoic acid.

Molecular Properties

• Compound Name: 8-[4-[4-(N-ethylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]-8-oxooctanoic acid
• PubChem CID: 69164345
• Molecular Formula: C28H31N5O3
• Molecular Weight: 485.59 g/mol
• Exact Mass: 485.24
• IUPAC Name: 8-[4-[4-(N-ethylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]-8-oxooctanoic acid
• SMILES: CCN(c1ccccc1)c1ncnc2[nH]c(-c3ccc(NC(=O)CCCCCCC(=O)O)cc3)cc12
• InChI: InChI=1S/C28H31N5O3/c1-2-33(22-10-6-5-7-11-22)28-23-18-24(32-27(23)29-19-30-28)20-14-16-21(17-15-20)31-25(34)12-8-3-4-9-13-26(35)36/h5-7,10-11,14-19H,2-4,8-9,12-13H2,1H3,(H,31,34)(H,35,36)(H,29,30,32)
• InChIKey: IOPUWHLKOICAGY-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 111.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.59
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	3
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-[4-[4-(N-ethylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]-8-oxooctanoic acid?

The IUPAC name of 8-[4-[4-(N-ethylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]-8-oxooctanoic acid (CID 69164345) is 8-[4-[4-(N-ethylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]-8-oxooctanoic acid.

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

The canonical SMILES for 8-[4-[4-(N-ethylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]-8-oxooctanoic acid is CCN(c1ccccc1)c1ncnc2[nH]c(-c3ccc(NC(=O)CCCCCCC(=O)O)cc3)cc12.

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

The InChIKey is IOPUWHLKOICAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-2-33(22-10-6-5-7-11-22)28-23-18-24(32-27(23)29-19-30-28)20-14-16-21(17-15-20)31-25(34)12-8-3-4-9-13-26(35)36/h5-7,10-11,14-19H,2-4,8-9,12-13H2,1H3,(H,31,34)(H,35,36)(H,29,30,32).

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

8-[4-[4-(N-ethylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]-8-oxooctanoic acid has a molecular weight of 485.59 g/mol, XLogP of 6.15, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[4-(N-ethylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]-8-oxooctanoic acid is sourced from PubChem (CID 69164345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).