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

C18H21FN6S — CID 123682203

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

9-(2-aminoethyl)-8-[(6-ethyl-3-fluoro-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-6-amine (PubChem CID 123682203) has the molecular formula C18H21FN6S and a molecular weight of 372.47 g/mol. Its IUPAC name is 9-(2-aminoethyl)-8-[(6-ethyl-3-fluoro-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-6-amine.

Molecular Properties

• Compound Name: 9-(2-aminoethyl)-8-[(6-ethyl-3-fluoro-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-6-amine
• PubChem CID: 123682203
• Molecular Formula: C18H21FN6S
• Molecular Weight: 372.47 g/mol
• Exact Mass: 372.15
• IUPAC Name: 9-(2-aminoethyl)-8-[(6-ethyl-3-fluoro-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-6-amine
• SMILES: CCc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCN)C(F)CC2
• InChI: InChI=1S/C18H21FN6S/c1-2-10-7-11-3-4-13(19)12(11)8-14(10)26-18-24-15-16(21)22-9-23-17(15)25(18)6-5-20/h7-9,13H,2-6,20H2,1H3,(H2,21,22,23)
• InChIKey: SWCFVUKJGGKYEB-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 95.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.47
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 9-(2-aminoethyl)-8-[(6-ethyl-3-fluoro-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-6-amine (CID 123682203) is 9-(2-aminoethyl)-8-[(6-ethyl-3-fluoro-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-6-amine.

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

The canonical SMILES for 9-(2-aminoethyl)-8-[(6-ethyl-3-fluoro-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-6-amine is CCc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCN)C(F)CC2.

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

The InChIKey is SWCFVUKJGGKYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN6S/c1-2-10-7-11-3-4-13(19)12(11)8-14(10)26-18-24-15-16(21)22-9-23-17(15)25(18)6-5-20/h7-9,13H,2-6,20H2,1H3,(H2,21,22,23).

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

9-(2-aminoethyl)-8-[(6-ethyl-3-fluoro-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-6-amine has a molecular weight of 372.47 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2-aminoethyl)-8-[(6-ethyl-3-fluoro-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-6-amine is sourced from PubChem (CID 123682203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).