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

C19H21FN6OS — CID 167039680

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

3-[6-amino-8-[(6-ethyl-3-fluoro-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]propanamide (PubChem CID 167039680) has the molecular formula C19H21FN6OS and a molecular weight of 400.48 g/mol. Its IUPAC name is 3-[6-amino-8-[(6-ethyl-3-fluoro-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]propanamide.

Molecular Properties

• Compound Name: 3-[6-amino-8-[(6-ethyl-3-fluoro-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]propanamide
• PubChem CID: 167039680
• Molecular Formula: C19H21FN6OS
• Molecular Weight: 400.48 g/mol
• Exact Mass: 400.15
• IUPAC Name: 3-[6-amino-8-[(6-ethyl-3-fluoro-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]propanamide
• SMILES: CCc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCC(N)=O)C(F)CC2
• InChI: InChI=1S/C19H21FN6OS/c1-2-10-7-11-3-4-13(20)12(11)8-14(10)28-19-25-16-17(22)23-9-24-18(16)26(19)6-5-15(21)27/h7-9,13H,2-6H2,1H3,(H2,21,27)(H2,22,23,24)
• InChIKey: KIQZHYSSRNOZFX-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 112.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.48
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[6-amino-8-[(6-ethyl-3-fluoro-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]propanamide (CID 167039680) is 3-[6-amino-8-[(6-ethyl-3-fluoro-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]propanamide.

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

The canonical SMILES for 3-[6-amino-8-[(6-ethyl-3-fluoro-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]propanamide is CCc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCC(N)=O)C(F)CC2.

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

The InChIKey is KIQZHYSSRNOZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN6OS/c1-2-10-7-11-3-4-13(20)12(11)8-14(10)28-19-25-16-17(22)23-9-24-18(16)26(19)6-5-15(21)27/h7-9,13H,2-6H2,1H3,(H2,21,27)(H2,22,23,24).

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

3-[6-amino-8-[(6-ethyl-3-fluoro-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]propanamide has a molecular weight of 400.48 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-amino-8-[(6-ethyl-3-fluoro-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]propanamide is sourced from PubChem (CID 167039680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).