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

C22H28FIN6S — CID 121353209

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

8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[4-(2-methylpropylamino)butyl]purin-6-amine (PubChem CID 121353209) has the molecular formula C22H28FIN6S and a molecular weight of 554.48 g/mol. Its IUPAC name is 8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[4-(2-methylpropylamino)butyl]purin-6-amine.

Molecular Properties

• Compound Name: 8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[4-(2-methylpropylamino)butyl]purin-6-amine
• PubChem CID: 121353209
• Molecular Formula: C22H28FIN6S
• Molecular Weight: 554.48 g/mol
• Exact Mass: 554.11
• IUPAC Name: 8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[4-(2-methylpropylamino)butyl]purin-6-amine
• SMILES: CC(C)CNCCCCn1c(Sc2cc3c(cc2I)CCC3F)nc2c(N)ncnc21
• InChI: InChI=1S/C22H28FIN6S/c1-13(2)11-26-7-3-4-8-30-21-19(20(25)27-12-28-21)29-22(30)31-18-10-15-14(9-17(18)24)5-6-16(15)23/h9-10,12-13,16,26H,3-8,11H2,1-2H3,(H2,25,27,28)
• InChIKey: PREQOZUEFBHZSF-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 81.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.48
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[4-(2-methylpropylamino)butyl]purin-6-amine (CID 121353209) is 8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[4-(2-methylpropylamino)butyl]purin-6-amine.

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

The canonical SMILES for 8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[4-(2-methylpropylamino)butyl]purin-6-amine is CC(C)CNCCCCn1c(Sc2cc3c(cc2I)CCC3F)nc2c(N)ncnc21.

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

The InChIKey is PREQOZUEFBHZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FIN6S/c1-13(2)11-26-7-3-4-8-30-21-19(20(25)27-12-28-21)29-22(30)31-18-10-15-14(9-17(18)24)5-6-16(15)23/h9-10,12-13,16,26H,3-8,11H2,1-2H3,(H2,25,27,28).

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

8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[4-(2-methylpropylamino)butyl]purin-6-amine has a molecular weight of 554.48 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[4-(2-methylpropylamino)butyl]purin-6-amine is sourced from PubChem (CID 121353209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).