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

C22H26N8O2S — CID 67117011

IUPAC9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine
SMILESCC(C)(C)CNCCn1c(Sc2cc3c(cc2-c2ccn[nH]2)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C22H26N8O2S/c1-22(2,3)10-24-6-7-30-20-18(19(23)25-11-26-20)28-21(30)33-17-9-16-15(31-12-32-16)8-13(17)14-4-5-27-29-14/h4-5,8-9,11,24H,6-7,10,12H2,1-3H3,(H,27,29)(H2,23,25,26)
InChIKeyXYKBWZPRALXFAF-UHFFFAOYSA-N
MW466.57 g/mol
LogP3.31
Rot. Bonds7

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

9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine (PubChem CID 67117011) has the molecular formula C22H26N8O2S and a molecular weight of 466.57 g/mol. Its IUPAC name is 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine.

Molecular Properties

Compound Name9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine
PubChem CID67117011
Molecular FormulaC22H26N8O2S
Molecular Weight466.57 g/mol
Exact Mass466.19
IUPAC Name9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine
SMILESCC(C)(C)CNCCn1c(Sc2cc3c(cc2-c2ccn[nH]2)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C22H26N8O2S/c1-22(2,3)10-24-6-7-30-20-18(19(23)25-11-26-20)28-21(30)33-17-9-16-15(31-12-32-16)8-13(17)14-4-5-27-29-14/h4-5,8-9,11,24H,6-7,10,12H2,1-3H3,(H,27,29)(H2,23,25,26)
InChIKeyXYKBWZPRALXFAF-UHFFFAOYSA-N
XLogP3.31
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 53.31
H-Bond Donors ≤ 53
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-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine?
The IUPAC name of 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine (CID 67117011) is 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine.
What is the SMILES notation for 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine?
The canonical SMILES for 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine is CC(C)(C)CNCCn1c(Sc2cc3c(cc2-c2ccn[nH]2)OCO3)nc2c(N)ncnc21.
What is the InChIKey of 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine?
The InChIKey is XYKBWZPRALXFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O2S/c1-22(2,3)10-24-6-7-30-20-18(19(23)25-11-26-20)28-21(30)33-17-9-16-15(31-12-32-16)8-13(17)14-4-5-27-29-14/h4-5,8-9,11,24H,6-7,10,12H2,1-3H3,(H,27,29)(H2,23,25,26).
What are the key properties of 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine?
9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine has a molecular weight of 466.57 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 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-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine is sourced from PubChem (CID 67117011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).