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

C24H28N6O3S — CID 51347634

IUPAC9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine
SMILESCc1ccc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCNCC(C)(C)C)OCO3)o1
InChIInChI=1S/C24H28N6O3S/c1-14-5-6-16(33-14)15-9-17-18(32-13-31-17)10-19(15)34-23-29-20-21(25)27-12-28-22(20)30(23)8-7-26-11-24(2,3)4/h5-6,9-10,12,26H,7-8,11,13H2,1-4H3,(H2,25,27,28)
InChIKeyARGYBNGENDCNMI-UHFFFAOYSA-N
MW480.59 g/mol
LogP4.49
Rot. Bonds7

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

9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine (PubChem CID 51347634) has the molecular formula C24H28N6O3S and a molecular weight of 480.59 g/mol. Its IUPAC name is 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine.

Molecular Properties

Compound Name9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine
PubChem CID51347634
Molecular FormulaC24H28N6O3S
Molecular Weight480.59 g/mol
Exact Mass480.19
IUPAC Name9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine
SMILESCc1ccc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCNCC(C)(C)C)OCO3)o1
InChIInChI=1S/C24H28N6O3S/c1-14-5-6-16(33-14)15-9-17-18(32-13-31-17)10-19(15)34-23-29-20-21(25)27-12-28-22(20)30(23)8-7-26-11-24(2,3)4/h5-6,9-10,12,26H,7-8,11,13H2,1-4H3,(H2,25,27,28)
InChIKeyARGYBNGENDCNMI-UHFFFAOYSA-N
XLogP4.49
TPSA113.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.49
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-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine?
The IUPAC name of 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine (CID 51347634) is 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(5-methylfuran-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-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine?
The canonical SMILES for 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine is Cc1ccc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCNCC(C)(C)C)OCO3)o1.
What is the InChIKey of 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine?
The InChIKey is ARGYBNGENDCNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3S/c1-14-5-6-16(33-14)15-9-17-18(32-13-31-17)10-19(15)34-23-29-20-21(25)27-12-28-22(20)30(23)8-7-26-11-24(2,3)4/h5-6,9-10,12,26H,7-8,11,13H2,1-4H3,(H2,25,27,28).
What are the key properties of 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine?
9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine has a molecular weight of 480.59 g/mol, XLogP of 4.49, 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-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine is sourced from PubChem (CID 51347634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).