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

C24H27FN6O3 — CID 51347940

IUPAC2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
SMILESCc1ccc(-c2cc3c(cc2Cc2nc4c(N)nc(F)nc4n2CCCNC(C)C)OCO3)o1
InChIInChI=1S/C24H27FN6O3/c1-13(2)27-7-4-8-31-20(28-21-22(26)29-24(25)30-23(21)31)10-15-9-18-19(33-12-32-18)11-16(15)17-6-5-14(3)34-17/h5-6,9,11,13,27H,4,7-8,10,12H2,1-3H3,(H2,26,29,30)
InChIKeyRCGCANBTBQGYHH-UHFFFAOYSA-N
MW466.52 g/mol
LogP3.82
Rot. Bonds8

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

2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine (PubChem CID 51347940) has the molecular formula C24H27FN6O3 and a molecular weight of 466.52 g/mol. Its IUPAC name is 2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine.

Molecular Properties

Compound Name2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
PubChem CID51347940
Molecular FormulaC24H27FN6O3
Molecular Weight466.52 g/mol
Exact Mass466.21
IUPAC Name2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
SMILESCc1ccc(-c2cc3c(cc2Cc2nc4c(N)nc(F)nc4n2CCCNC(C)C)OCO3)o1
InChIInChI=1S/C24H27FN6O3/c1-13(2)27-7-4-8-31-20(28-21-22(26)29-24(25)30-23(21)31)10-15-9-18-19(33-12-32-18)11-16(15)17-6-5-14(3)34-17/h5-6,9,11,13,27H,4,7-8,10,12H2,1-3H3,(H2,26,29,30)
InChIKeyRCGCANBTBQGYHH-UHFFFAOYSA-N
XLogP3.82
TPSA113.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 53.82
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-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The IUPAC name of 2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine (CID 51347940) is 2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine.
What is the SMILES notation for 2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The canonical SMILES for 2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine is Cc1ccc(-c2cc3c(cc2Cc2nc4c(N)nc(F)nc4n2CCCNC(C)C)OCO3)o1.
What is the InChIKey of 2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The InChIKey is RCGCANBTBQGYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O3/c1-13(2)27-7-4-8-31-20(28-21-22(26)29-24(25)30-23(21)31)10-15-9-18-19(33-12-32-18)11-16(15)17-6-5-14(3)34-17/h5-6,9,11,13,27H,4,7-8,10,12H2,1-3H3,(H2,26,29,30).
What are the key properties of 2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine has a molecular weight of 466.52 g/mol, XLogP of 3.82, 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-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine is sourced from PubChem (CID 51347940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).