1-[4-[2-[6-amino-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone

C27H29FN6O4 — CID 51347789

About 1-[4-[2-[6-amino-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone

1-[4-[2-[6-amino-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone (PubChem CID 51347789) has the molecular formula C27H29FN6O4 and a molecular weight of 520.57 g/mol. Its IUPAC name is 1-[4-[2-[6-amino-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[2-[6-amino-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone
• PubChem CID: 51347789
• Molecular Formula: C27H29FN6O4
• Molecular Weight: 520.57 g/mol
• Exact Mass: 520.22
• IUPAC Name: 1-[4-[2-[6-amino-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(CCn2c(Cc3cc4c(cc3-c3ccc(C)o3)OCO4)nc3c(N)nc(F)nc32)CC1
• InChI: InChI=1S/C27H29FN6O4/c1-15-3-4-20(38-15)19-13-22-21(36-14-37-22)11-18(19)12-23-30-24-25(29)31-27(28)32-26(24)34(23)10-7-17-5-8-33(9-6-17)16(2)35/h3-4,11,13,17H,5-10,12,14H2,1-2H3,(H2,29,31,32)
• InChIKey: WZQZIGZISPKNDV-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 121.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.57
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[6-amino-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[2-[6-amino-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone (CID 51347789) is 1-[4-[2-[6-amino-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[2-[6-amino-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[2-[6-amino-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(CCn2c(Cc3cc4c(cc3-c3ccc(C)o3)OCO4)nc3c(N)nc(F)nc32)CC1.

What is the InChIKey of 1-[4-[2-[6-amino-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone?

The InChIKey is WZQZIGZISPKNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O4/c1-15-3-4-20(38-15)19-13-22-21(36-14-37-22)11-18(19)12-23-30-24-25(29)31-27(28)32-26(24)34(23)10-7-17-5-8-33(9-6-17)16(2)35/h3-4,11,13,17H,5-10,12,14H2,1-2H3,(H2,29,31,32).

What are the key properties of 1-[4-[2-[6-amino-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone?

1-[4-[2-[6-amino-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone has a molecular weight of 520.57 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[6-amino-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 51347789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).