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

C24H25FN6O4 — CID 51347792

IUPAC6-[6-amino-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]hexanamide
SMILESCc1ccc(-c2cc3c(cc2Cc2nc4c(N)nc(F)nc4n2CCCCCC(N)=O)OCO3)o1
InChIInChI=1S/C24H25FN6O4/c1-13-6-7-16(35-13)15-11-18-17(33-12-34-18)9-14(15)10-20-28-21-22(27)29-24(25)30-23(21)31(20)8-4-2-3-5-19(26)32/h6-7,9,11H,2-5,8,10,12H2,1H3,(H2,26,32)(H2,27,29,30)
InChIKeyOHBXBZQKMLITDK-UHFFFAOYSA-N
MW480.50 g/mol
LogP3.48
Rot. Bonds9

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

6-[6-amino-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]hexanamide (PubChem CID 51347792) has the molecular formula C24H25FN6O4 and a molecular weight of 480.50 g/mol. Its IUPAC name is 6-[6-amino-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]hexanamide.

Molecular Properties

Compound Name6-[6-amino-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]hexanamide
PubChem CID51347792
Molecular FormulaC24H25FN6O4
Molecular Weight480.50 g/mol
Exact Mass480.19
IUPAC Name6-[6-amino-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]hexanamide
SMILESCc1ccc(-c2cc3c(cc2Cc2nc4c(N)nc(F)nc4n2CCCCCC(N)=O)OCO3)o1
InChIInChI=1S/C24H25FN6O4/c1-13-6-7-16(35-13)15-11-18-17(33-12-34-18)9-14(15)10-20-28-21-22(27)29-24(25)30-23(21)31(20)8-4-2-3-5-19(26)32/h6-7,9,11H,2-5,8,10,12H2,1H3,(H2,26,32)(H2,27,29,30)
InChIKeyOHBXBZQKMLITDK-UHFFFAOYSA-N
XLogP3.48
TPSA144.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[6-amino-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]hexanamide?
The IUPAC name of 6-[6-amino-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]hexanamide (CID 51347792) is 6-[6-amino-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]hexanamide.
What is the SMILES notation for 6-[6-amino-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]hexanamide?
The canonical SMILES for 6-[6-amino-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]hexanamide is Cc1ccc(-c2cc3c(cc2Cc2nc4c(N)nc(F)nc4n2CCCCCC(N)=O)OCO3)o1.
What is the InChIKey of 6-[6-amino-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]hexanamide?
The InChIKey is OHBXBZQKMLITDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O4/c1-13-6-7-16(35-13)15-11-18-17(33-12-34-18)9-14(15)10-20-28-21-22(27)29-24(25)30-23(21)31(20)8-4-2-3-5-19(26)32/h6-7,9,11H,2-5,8,10,12H2,1H3,(H2,26,32)(H2,27,29,30).
What are the key properties of 6-[6-amino-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]hexanamide?
6-[6-amino-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]hexanamide has a molecular weight of 480.50 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-amino-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]hexanamide is sourced from PubChem (CID 51347792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).