N-[2-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropanamide

C22H22N6O4S — CID 70855442

IUPACN-[2-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCn1c(Sc2cc3c(cc2-c2ccco2)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C22H22N6O4S/c1-12(2)21(29)24-5-6-28-20-18(19(23)25-10-26-20)27-22(28)33-17-9-16-15(31-11-32-16)8-13(17)14-4-3-7-30-14/h3-4,7-10,12H,5-6,11H2,1-2H3,(H,24,29)(H2,23,25,26)
InChIKeySDBRRASBMNHBJL-UHFFFAOYSA-N
MW466.52 g/mol
LogP3.32
Rot. Bonds7

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

N-[2-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropanamide (PubChem CID 70855442) has the molecular formula C22H22N6O4S and a molecular weight of 466.52 g/mol. Its IUPAC name is N-[2-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropanamide
PubChem CID70855442
Molecular FormulaC22H22N6O4S
Molecular Weight466.52 g/mol
Exact Mass466.14
IUPAC NameN-[2-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCn1c(Sc2cc3c(cc2-c2ccco2)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C22H22N6O4S/c1-12(2)21(29)24-5-6-28-20-18(19(23)25-10-26-20)27-22(28)33-17-9-16-15(31-11-32-16)8-13(17)14-4-3-7-30-14/h3-4,7-10,12H,5-6,11H2,1-2H3,(H,24,29)(H2,23,25,26)
InChIKeySDBRRASBMNHBJL-UHFFFAOYSA-N
XLogP3.32
TPSA130.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[2-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropanamide?
The IUPAC name of N-[2-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropanamide (CID 70855442) is N-[2-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropanamide?
The canonical SMILES for N-[2-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropanamide is CC(C)C(=O)NCCn1c(Sc2cc3c(cc2-c2ccco2)OCO3)nc2c(N)ncnc21.
What is the InChIKey of N-[2-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropanamide?
The InChIKey is SDBRRASBMNHBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O4S/c1-12(2)21(29)24-5-6-28-20-18(19(23)25-10-26-20)27-22(28)33-17-9-16-15(31-11-32-16)8-13(17)14-4-3-7-30-14/h3-4,7-10,12H,5-6,11H2,1-2H3,(H,24,29)(H2,23,25,26).
What are the key properties of N-[2-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropanamide?
N-[2-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropanamide has a molecular weight of 466.52 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropanamide is sourced from PubChem (CID 70855442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).