9-[4-(ethylamino)butyl]-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine

C21H26FIN6 — CID 121353193

About 9-[4-(ethylamino)butyl]-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine

9-[4-(ethylamino)butyl]-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine (PubChem CID 121353193) has the molecular formula C21H26FIN6 and a molecular weight of 508.38 g/mol. Its IUPAC name is 9-[4-(ethylamino)butyl]-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine.

Molecular Properties

• Compound Name: 9-[4-(ethylamino)butyl]-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine
• PubChem CID: 121353193
• Molecular Formula: C21H26FIN6
• Molecular Weight: 508.38 g/mol
• Exact Mass: 508.12
• IUPAC Name: 9-[4-(ethylamino)butyl]-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine
• SMILES: CCNCCCCn1c(Cc2cc3c(cc2I)CCC3)nc2c(N)nc(F)nc21
• InChI: InChI=1S/C21H26FIN6/c1-2-25-8-3-4-9-29-17(26-18-19(24)27-21(22)28-20(18)29)12-15-10-13-6-5-7-14(13)11-16(15)23/h10-11,25H,2-9,12H2,1H3,(H2,24,27,28)
• InChIKey: JBJFNDDXSUYTRX-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 81.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.38
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-(ethylamino)butyl]-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine?

The IUPAC name of 9-[4-(ethylamino)butyl]-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine (CID 121353193) is 9-[4-(ethylamino)butyl]-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine.

What is the SMILES notation for 9-[4-(ethylamino)butyl]-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine?

The canonical SMILES for 9-[4-(ethylamino)butyl]-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine is CCNCCCCn1c(Cc2cc3c(cc2I)CCC3)nc2c(N)nc(F)nc21.

What is the InChIKey of 9-[4-(ethylamino)butyl]-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine?

The InChIKey is JBJFNDDXSUYTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FIN6/c1-2-25-8-3-4-9-29-17(26-18-19(24)27-21(22)28-20(18)29)12-15-10-13-6-5-7-14(13)11-16(15)23/h10-11,25H,2-9,12H2,1H3,(H2,24,27,28).

What are the key properties of 9-[4-(ethylamino)butyl]-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine?

9-[4-(ethylamino)butyl]-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine has a molecular weight of 508.38 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(ethylamino)butyl]-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine is sourced from PubChem (CID 121353193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).