9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine

C23H26N6O3S — CID 67115424

IUPAC9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine
SMILESCC(C)(C)CNCCn1c(Sc2cc3c(cc2-c2ccco2)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C23H26N6O3S/c1-23(2,3)11-25-6-7-29-21-19(20(24)26-12-27-21)28-22(29)33-18-10-17-16(31-13-32-17)9-14(18)15-5-4-8-30-15/h4-5,8-10,12,25H,6-7,11,13H2,1-3H3,(H2,24,26,27)
InChIKeyRVMVCKJTESRMPO-UHFFFAOYSA-N
MW466.57 g/mol
LogP4.18
Rot. Bonds7

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

9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine (PubChem CID 67115424) has the molecular formula C23H26N6O3S and a molecular weight of 466.57 g/mol. Its IUPAC name is 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine.

Molecular Properties

Compound Name9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine
PubChem CID67115424
Molecular FormulaC23H26N6O3S
Molecular Weight466.57 g/mol
Exact Mass466.18
IUPAC Name9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine
SMILESCC(C)(C)CNCCn1c(Sc2cc3c(cc2-c2ccco2)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C23H26N6O3S/c1-23(2,3)11-25-6-7-29-21-19(20(24)26-12-27-21)28-22(29)33-18-10-17-16(31-13-32-17)9-14(18)15-5-4-8-30-15/h4-5,8-10,12,25H,6-7,11,13H2,1-3H3,(H2,24,26,27)
InChIKeyRVMVCKJTESRMPO-UHFFFAOYSA-N
XLogP4.18
TPSA113.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine?
The IUPAC name of 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine (CID 67115424) is 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine.
What is the SMILES notation for 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine?
The canonical SMILES for 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine is CC(C)(C)CNCCn1c(Sc2cc3c(cc2-c2ccco2)OCO3)nc2c(N)ncnc21.
What is the InChIKey of 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine?
The InChIKey is RVMVCKJTESRMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3S/c1-23(2,3)11-25-6-7-29-21-19(20(24)26-12-27-21)28-22(29)33-18-10-17-16(31-13-32-17)9-14(18)15-5-4-8-30-15/h4-5,8-10,12,25H,6-7,11,13H2,1-3H3,(H2,24,26,27).
What are the key properties of 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine?
9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine has a molecular weight of 466.57 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine is sourced from PubChem (CID 67115424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).