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

C20H19FN6O3 — CID 121362402

IUPAC9-(2-aminoethyl)-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine
SMILESCc1ccc(-c2cc3c(cc2Cc2nc4c(N)nc(F)nc4n2CCN)OCO3)o1
InChIInChI=1S/C20H19FN6O3/c1-10-2-3-13(30-10)12-8-15-14(28-9-29-15)6-11(12)7-16-24-17-18(23)25-20(21)26-19(17)27(16)5-4-22/h2-3,6,8H,4-5,7,9,22H2,1H3,(H2,23,25,26)
InChIKeyNLGDZSWLXLDGFW-UHFFFAOYSA-N
MW410.41 g/mol
LogP2.39
Rot. Bonds5

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

9-(2-aminoethyl)-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine (PubChem CID 121362402) has the molecular formula C20H19FN6O3 and a molecular weight of 410.41 g/mol. Its IUPAC name is 9-(2-aminoethyl)-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine.

Molecular Properties

Compound Name9-(2-aminoethyl)-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine
PubChem CID121362402
Molecular FormulaC20H19FN6O3
Molecular Weight410.41 g/mol
Exact Mass410.15
IUPAC Name9-(2-aminoethyl)-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine
SMILESCc1ccc(-c2cc3c(cc2Cc2nc4c(N)nc(F)nc4n2CCN)OCO3)o1
InChIInChI=1S/C20H19FN6O3/c1-10-2-3-13(30-10)12-8-15-14(28-9-29-15)6-11(12)7-16-24-17-18(23)25-20(21)26-19(17)27(16)5-4-22/h2-3,6,8H,4-5,7,9,22H2,1H3,(H2,23,25,26)
InChIKeyNLGDZSWLXLDGFW-UHFFFAOYSA-N
XLogP2.39
TPSA127.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9-(2-aminoethyl)-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine?
The IUPAC name of 9-(2-aminoethyl)-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine (CID 121362402) is 9-(2-aminoethyl)-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine.
What is the SMILES notation for 9-(2-aminoethyl)-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine?
The canonical SMILES for 9-(2-aminoethyl)-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine is Cc1ccc(-c2cc3c(cc2Cc2nc4c(N)nc(F)nc4n2CCN)OCO3)o1.
What is the InChIKey of 9-(2-aminoethyl)-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine?
The InChIKey is NLGDZSWLXLDGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O3/c1-10-2-3-13(30-10)12-8-15-14(28-9-29-15)6-11(12)7-16-24-17-18(23)25-20(21)26-19(17)27(16)5-4-22/h2-3,6,8H,4-5,7,9,22H2,1H3,(H2,23,25,26).
What are the key properties of 9-(2-aminoethyl)-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine?
9-(2-aminoethyl)-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine has a molecular weight of 410.41 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-aminoethyl)-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine is sourced from PubChem (CID 121362402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).