1-[3-[2-[6-amino-2-fluoro-8-[[6-(furan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone

C27H29FN6O3 — CID 122668052

About 1-[3-[2-[6-amino-2-fluoro-8-[[6-(furan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone

1-[3-[2-[6-amino-2-fluoro-8-[[6-(furan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone (PubChem CID 122668052) has the molecular formula C27H29FN6O3 and a molecular weight of 504.57 g/mol. Its IUPAC name is 1-[3-[2-[6-amino-2-fluoro-8-[[6-(furan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[2-[6-amino-2-fluoro-8-[[6-(furan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone
• PubChem CID: 122668052
• Molecular Formula: C27H29FN6O3
• Molecular Weight: 504.57 g/mol
• Exact Mass: 504.23
• IUPAC Name: 1-[3-[2-[6-amino-2-fluoro-8-[[6-(furan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCCC(CCn2c(Cc3cc4c(cc3-c3ccco3)OCC4)nc3c(N)nc(F)nc32)C1
• InChI: InChI=1S/C27H29FN6O3/c1-16(35)33-8-2-4-17(15-33)6-9-34-23(30-24-25(29)31-27(28)32-26(24)34)13-19-12-18-7-11-37-22(18)14-20(19)21-5-3-10-36-21/h3,5,10,12,14,17H,2,4,6-9,11,13,15H2,1H3,(H2,29,31,32)
• InChIKey: PFWHJFXNIQYRRK-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 112.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.57
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[6-amino-2-fluoro-8-[[6-(furan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[3-[2-[6-amino-2-fluoro-8-[[6-(furan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone (CID 122668052) is 1-[3-[2-[6-amino-2-fluoro-8-[[6-(furan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[3-[2-[6-amino-2-fluoro-8-[[6-(furan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[3-[2-[6-amino-2-fluoro-8-[[6-(furan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone is CC(=O)N1CCCC(CCn2c(Cc3cc4c(cc3-c3ccco3)OCC4)nc3c(N)nc(F)nc32)C1.

What is the InChIKey of 1-[3-[2-[6-amino-2-fluoro-8-[[6-(furan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone?

The InChIKey is PFWHJFXNIQYRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O3/c1-16(35)33-8-2-4-17(15-33)6-9-34-23(30-24-25(29)31-27(28)32-26(24)34)13-19-12-18-7-11-37-22(18)14-20(19)21-5-3-10-36-21/h3,5,10,12,14,17H,2,4,6-9,11,13,15H2,1H3,(H2,29,31,32).

What are the key properties of 1-[3-[2-[6-amino-2-fluoro-8-[[6-(furan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone?

1-[3-[2-[6-amino-2-fluoro-8-[[6-(furan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone has a molecular weight of 504.57 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[6-amino-2-fluoro-8-[[6-(furan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 122668052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).