2-fluoro-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine

C23H25FN6O3 — CID 67116144

IUPAC2-fluoro-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine
SMILESCC(C)CNCCn1c(Cc2cc3c(cc2-c2ccco2)OCO3)nc2c(N)nc(F)nc21
InChIInChI=1S/C23H25FN6O3/c1-13(2)11-26-5-6-30-19(27-20-21(25)28-23(24)29-22(20)30)9-14-8-17-18(33-12-32-17)10-15(14)16-4-3-7-31-16/h3-4,7-8,10,13,26H,5-6,9,11-12H2,1-2H3,(H2,25,28,29)
InChIKeyOQLYCXDIPBIKAX-UHFFFAOYSA-N
MW452.49 g/mol
LogP3.37
Rot. Bonds8

About 2-fluoro-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine

2-fluoro-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine (PubChem CID 67116144) has the molecular formula C23H25FN6O3 and a molecular weight of 452.49 g/mol. Its IUPAC name is 2-fluoro-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine.

Molecular Properties

Compound Name2-fluoro-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine
PubChem CID67116144
Molecular FormulaC23H25FN6O3
Molecular Weight452.49 g/mol
Exact Mass452.20
IUPAC Name2-fluoro-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine
SMILESCC(C)CNCCn1c(Cc2cc3c(cc2-c2ccco2)OCO3)nc2c(N)nc(F)nc21
InChIInChI=1S/C23H25FN6O3/c1-13(2)11-26-5-6-30-19(27-20-21(25)28-23(24)29-22(20)30)9-14-8-17-18(33-12-32-17)10-15(14)16-4-3-7-31-16/h3-4,7-8,10,13,26H,5-6,9,11-12H2,1-2H3,(H2,25,28,29)
InChIKeyOQLYCXDIPBIKAX-UHFFFAOYSA-N
XLogP3.37
TPSA113.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.37
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 2-fluoro-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine?
The IUPAC name of 2-fluoro-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine (CID 67116144) is 2-fluoro-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine.
What is the SMILES notation for 2-fluoro-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine?
The canonical SMILES for 2-fluoro-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine is CC(C)CNCCn1c(Cc2cc3c(cc2-c2ccco2)OCO3)nc2c(N)nc(F)nc21.
What is the InChIKey of 2-fluoro-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine?
The InChIKey is OQLYCXDIPBIKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O3/c1-13(2)11-26-5-6-30-19(27-20-21(25)28-23(24)29-22(20)30)9-14-8-17-18(33-12-32-17)10-15(14)16-4-3-7-31-16/h3-4,7-8,10,13,26H,5-6,9,11-12H2,1-2H3,(H2,25,28,29).
What are the key properties of 2-fluoro-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine?
2-fluoro-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine has a molecular weight of 452.49 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine is sourced from PubChem (CID 67116144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).