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

C22H28FIN6 — CID 67115848

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

9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine (PubChem CID 67115848) has the molecular formula C22H28FIN6 and a molecular weight of 522.41 g/mol. Its IUPAC name is 9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine.

Molecular Properties

• Compound Name: 9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine
• PubChem CID: 67115848
• Molecular Formula: C22H28FIN6
• Molecular Weight: 522.41 g/mol
• Exact Mass: 522.14
• IUPAC Name: 9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine
• SMILES: CC(C)(C)CNCCn1c(Cc2cc3c(cc2I)CCC3)nc2c(N)nc(F)nc21
• InChI: InChI=1S/C22H28FIN6/c1-22(2,3)12-26-7-8-30-17(27-18-19(25)28-21(23)29-20(18)30)11-15-9-13-5-4-6-14(13)10-16(15)24/h9-10,26H,4-8,11-12H2,1-3H3,(H2,25,28,29)
• InChIKey: CNDXEQUHBLSOJE-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 81.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.41
LogP ≤ 5	3.87
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-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine?

The IUPAC name of 9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine (CID 67115848) is 9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine.

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

The canonical SMILES for 9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine is CC(C)(C)CNCCn1c(Cc2cc3c(cc2I)CCC3)nc2c(N)nc(F)nc21.

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

The InChIKey is CNDXEQUHBLSOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FIN6/c1-22(2,3)12-26-7-8-30-17(27-18-19(25)28-21(23)29-20(18)30)11-15-9-13-5-4-6-14(13)10-16(15)24/h9-10,26H,4-8,11-12H2,1-3H3,(H2,25,28,29).

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

9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine has a molecular weight of 522.41 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine is sourced from PubChem (CID 67115848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).