1-[3-[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 51347637

IUPAC1-[3-[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
SMILESCC(=O)N1CCCC(CCn2c(Cc3cc4c(cc3-c3ccc(C)o3)OCO4)nc3c(N)nc(F)nc32)C1
InChIInChI=1S/C27H29FN6O4/c1-15-5-6-20(38-15)19-12-22-21(36-14-37-22)10-18(19)11-23-30-24-25(29)31-27(28)32-26(24)34(23)9-7-17-4-3-8-33(13-17)16(2)35/h5-6,10,12,17H,3-4,7-9,11,13-14H2,1-2H3,(H2,29,31,32)
InChIKeyXEXRJJCDJQKUEA-UHFFFAOYSA-N
MW520.57 g/mol
LogP4.08
Rot. Bonds6

About 1-[3-[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-[3-[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 51347637) has the molecular formula C27H29FN6O4 and a molecular weight of 520.57 g/mol. Its IUPAC name is 1-[3-[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 Name1-[3-[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 CID51347637
Molecular FormulaC27H29FN6O4
Molecular Weight520.57 g/mol
Exact Mass520.22
IUPAC Name1-[3-[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
SMILESCC(=O)N1CCCC(CCn2c(Cc3cc4c(cc3-c3ccc(C)o3)OCO4)nc3c(N)nc(F)nc32)C1
InChIInChI=1S/C27H29FN6O4/c1-15-5-6-20(38-15)19-12-22-21(36-14-37-22)10-18(19)11-23-30-24-25(29)31-27(28)32-26(24)34(23)9-7-17-4-3-8-33(13-17)16(2)35/h5-6,10,12,17H,3-4,7-9,11,13-14H2,1-2H3,(H2,29,31,32)
InChIKeyXEXRJJCDJQKUEA-UHFFFAOYSA-N
XLogP4.08
TPSA121.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.57
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[3-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[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-[3-[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 51347637) is 1-[3-[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-[3-[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-[3-[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)N1CCCC(CCn2c(Cc3cc4c(cc3-c3ccc(C)o3)OCO4)nc3c(N)nc(F)nc32)C1.
What is the InChIKey of 1-[3-[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 XEXRJJCDJQKUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O4/c1-15-5-6-20(38-15)19-12-22-21(36-14-37-22)10-18(19)11-23-30-24-25(29)31-27(28)32-26(24)34(23)9-7-17-4-3-8-33(13-17)16(2)35/h5-6,10,12,17H,3-4,7-9,11,13-14H2,1-2H3,(H2,29,31,32).
What are the key properties of 1-[3-[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-[3-[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-[3-[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 51347637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).