8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[4-(propan-2-ylamino)butyl]purin-6-amine

C23H26N6O3S — CID 121353047

IUPAC8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[4-(propan-2-ylamino)butyl]purin-6-amine
SMILESCC(C)NCCCCn1c(Sc2cc3c(cc2-c2ccco2)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C23H26N6O3S/c1-14(2)25-7-3-4-8-29-22-20(21(24)26-12-27-22)28-23(29)33-19-11-18-17(31-13-32-18)10-15(19)16-6-5-9-30-16/h5-6,9-12,14,25H,3-4,7-8,13H2,1-2H3,(H2,24,26,27)
InChIKeyFMFCHKZOTOODOL-UHFFFAOYSA-N
MW466.57 g/mol
LogP4.33
Rot. Bonds9

About 8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[4-(propan-2-ylamino)butyl]purin-6-amine

8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[4-(propan-2-ylamino)butyl]purin-6-amine (PubChem CID 121353047) has the molecular formula C23H26N6O3S and a molecular weight of 466.57 g/mol. Its IUPAC name is 8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[4-(propan-2-ylamino)butyl]purin-6-amine.

Molecular Properties

Compound Name8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[4-(propan-2-ylamino)butyl]purin-6-amine
PubChem CID121353047
Molecular FormulaC23H26N6O3S
Molecular Weight466.57 g/mol
Exact Mass466.18
IUPAC Name8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[4-(propan-2-ylamino)butyl]purin-6-amine
SMILESCC(C)NCCCCn1c(Sc2cc3c(cc2-c2ccco2)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C23H26N6O3S/c1-14(2)25-7-3-4-8-29-22-20(21(24)26-12-27-22)28-23(29)33-19-11-18-17(31-13-32-18)10-15(19)16-6-5-9-30-16/h5-6,9-12,14,25H,3-4,7-8,13H2,1-2H3,(H2,24,26,27)
InChIKeyFMFCHKZOTOODOL-UHFFFAOYSA-N
XLogP4.33
TPSA113.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[4-(propan-2-ylamino)butyl]purin-6-amine with MolForge

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Launch Full Analysis

Related Compounds

N-[3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]methanesulfonamide
CID 70855611
9-[2-(ethylamino)ethyl]-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine
CID 121353045
8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-9-[4-(propan-2-ylamino)butyl]purin-6-amine
CID 121353096
N-[2-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfonamide
CID 70855773
9-[3-(propan-2-ylamino)propyl]-8-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine
CID 102315651
8-[(6-(131I)iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
CID 90364119
9-[4-(cyclopropylamino)butyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine
CID 90085098
9-(4-aminobutyl)-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine
CID 121353024
N-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]formamide
CID 90073009
3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-propan-2-ylpropanamide
CID 70855443
3-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide
CID 90073416
N-[3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]-2-methylpropane-2-sulfinamide
CID 121353067

Frequently Asked Questions

What is the IUPAC name of 8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[4-(propan-2-ylamino)butyl]purin-6-amine?
The IUPAC name of 8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[4-(propan-2-ylamino)butyl]purin-6-amine (CID 121353047) is 8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[4-(propan-2-ylamino)butyl]purin-6-amine.
What is the SMILES notation for 8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[4-(propan-2-ylamino)butyl]purin-6-amine?
The canonical SMILES for 8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[4-(propan-2-ylamino)butyl]purin-6-amine is CC(C)NCCCCn1c(Sc2cc3c(cc2-c2ccco2)OCO3)nc2c(N)ncnc21.
What is the InChIKey of 8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[4-(propan-2-ylamino)butyl]purin-6-amine?
The InChIKey is FMFCHKZOTOODOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3S/c1-14(2)25-7-3-4-8-29-22-20(21(24)26-12-27-22)28-23(29)33-19-11-18-17(31-13-32-18)10-15(19)16-6-5-9-30-16/h5-6,9-12,14,25H,3-4,7-8,13H2,1-2H3,(H2,24,26,27).
What are the key properties of 8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[4-(propan-2-ylamino)butyl]purin-6-amine?
8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[4-(propan-2-ylamino)butyl]purin-6-amine has a molecular weight of 466.57 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[4-(propan-2-ylamino)butyl]purin-6-amine is sourced from PubChem (CID 121353047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).