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

C20H24FN5S — CID 123446528

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

9-butyl-8-[(6-ethyl-3-fluoro-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-6-amine (PubChem CID 123446528) has the molecular formula C20H24FN5S and a molecular weight of 385.51 g/mol. Its IUPAC name is 9-butyl-8-[(6-ethyl-3-fluoro-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-6-amine.

Molecular Properties

• Compound Name: 9-butyl-8-[(6-ethyl-3-fluoro-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-6-amine
• PubChem CID: 123446528
• Molecular Formula: C20H24FN5S
• Molecular Weight: 385.51 g/mol
• Exact Mass: 385.17
• IUPAC Name: 9-butyl-8-[(6-ethyl-3-fluoro-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-6-amine
• SMILES: CCCCn1c(Sc2cc3c(cc2CC)CCC3F)nc2c(N)ncnc21
• InChI: InChI=1S/C20H24FN5S/c1-3-5-8-26-19-17(18(22)23-11-24-19)25-20(26)27-16-10-14-13(6-7-15(14)21)9-12(16)4-2/h9-11,15H,3-8H2,1-2H3,(H2,22,23,24)
• InChIKey: XMSVIYHSDMNQKD-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 69.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.51
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 9-butyl-8-[(6-ethyl-3-fluoro-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-6-amine (CID 123446528) is 9-butyl-8-[(6-ethyl-3-fluoro-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-6-amine.

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

The canonical SMILES for 9-butyl-8-[(6-ethyl-3-fluoro-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-6-amine is CCCCn1c(Sc2cc3c(cc2CC)CCC3F)nc2c(N)ncnc21.

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

The InChIKey is XMSVIYHSDMNQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5S/c1-3-5-8-26-19-17(18(22)23-11-24-19)25-20(26)27-16-10-14-13(6-7-15(14)21)9-12(16)4-2/h9-11,15H,3-8H2,1-2H3,(H2,22,23,24).

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

9-butyl-8-[(6-ethyl-3-fluoro-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-6-amine has a molecular weight of 385.51 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-butyl-8-[(6-ethyl-3-fluoro-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-6-amine is sourced from PubChem (CID 123446528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).