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

C20H24FIN6S — CID 121353198

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

8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine (PubChem CID 121353198) has the molecular formula C20H24FIN6S and a molecular weight of 526.42 g/mol. Its IUPAC name is 8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine.

Molecular Properties

• Compound Name: 8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine
• PubChem CID: 121353198
• Molecular Formula: C20H24FIN6S
• Molecular Weight: 526.42 g/mol
• Exact Mass: 526.08
• IUPAC Name: 8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine
• SMILES: CC(C)CNCCn1c(Sc2cc3c(cc2I)CCC3F)nc2c(N)ncnc21
• InChI: InChI=1S/C20H24FIN6S/c1-11(2)9-24-5-6-28-19-17(18(23)25-10-26-19)27-20(28)29-16-8-13-12(7-15(16)22)3-4-14(13)21/h7-8,10-11,14,24H,3-6,9H2,1-2H3,(H2,23,25,26)
• InChIKey: YNIBPFZAECKQDR-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 81.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.42
LogP ≤ 5	4.37
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-[2-(2-methylpropylamino)ethyl]purin-6-amine?

The IUPAC name of 8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine (CID 121353198) is 8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine.

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

The canonical SMILES for 8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine is CC(C)CNCCn1c(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-[2-(2-methylpropylamino)ethyl]purin-6-amine?

The InChIKey is YNIBPFZAECKQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FIN6S/c1-11(2)9-24-5-6-28-19-17(18(23)25-10-26-19)27-20(28)29-16-8-13-12(7-15(16)22)3-4-14(13)21/h7-8,10-11,14,24H,3-6,9H2,1-2H3,(H2,23,25,26).

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

8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine has a molecular weight of 526.42 g/mol, XLogP of 4.37, 7 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-[2-(2-methylpropylamino)ethyl]purin-6-amine is sourced from PubChem (CID 121353198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).