9-(2-aminoethyl)-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine

C17H16N8O2S — CID 70855607

IUPAC9-(2-aminoethyl)-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine
SMILESNCCn1c(Sc2cc3c(cc2-c2ccn[nH]2)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C17H16N8O2S/c18-2-4-25-16-14(15(19)20-7-21-16)23-17(25)28-13-6-12-11(26-8-27-12)5-9(13)10-1-3-22-24-10/h1,3,5-7H,2,4,8,18H2,(H,22,24)(H2,19,20,21)
InChIKeyBESGIANOFGHRFY-UHFFFAOYSA-N
MW396.44 g/mol
LogP1.64
Rot. Bonds5

About 9-(2-aminoethyl)-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine

9-(2-aminoethyl)-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine (PubChem CID 70855607) has the molecular formula C17H16N8O2S and a molecular weight of 396.44 g/mol. Its IUPAC name is 9-(2-aminoethyl)-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine.

Molecular Properties

Compound Name9-(2-aminoethyl)-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine
PubChem CID70855607
Molecular FormulaC17H16N8O2S
Molecular Weight396.44 g/mol
Exact Mass396.11
IUPAC Name9-(2-aminoethyl)-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine
SMILESNCCn1c(Sc2cc3c(cc2-c2ccn[nH]2)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C17H16N8O2S/c18-2-4-25-16-14(15(19)20-7-21-16)23-17(25)28-13-6-12-11(26-8-27-12)5-9(13)10-1-3-22-24-10/h1,3,5-7H,2,4,8,18H2,(H,22,24)(H2,19,20,21)
InChIKeyBESGIANOFGHRFY-UHFFFAOYSA-N
XLogP1.64
TPSA142.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 9-(2-aminoethyl)-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine 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 9-(2-aminoethyl)-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine?
The IUPAC name of 9-(2-aminoethyl)-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine (CID 70855607) is 9-(2-aminoethyl)-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine.
What is the SMILES notation for 9-(2-aminoethyl)-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine?
The canonical SMILES for 9-(2-aminoethyl)-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine is NCCn1c(Sc2cc3c(cc2-c2ccn[nH]2)OCO3)nc2c(N)ncnc21.
What is the InChIKey of 9-(2-aminoethyl)-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine?
The InChIKey is BESGIANOFGHRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N8O2S/c18-2-4-25-16-14(15(19)20-7-21-16)23-17(25)28-13-6-12-11(26-8-27-12)5-9(13)10-1-3-22-24-10/h1,3,5-7H,2,4,8,18H2,(H,22,24)(H2,19,20,21).
What are the key properties of 9-(2-aminoethyl)-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine?
9-(2-aminoethyl)-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine has a molecular weight of 396.44 g/mol, XLogP of 1.64, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-aminoethyl)-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine is sourced from PubChem (CID 70855607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).