1-[3-[2-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone

C23H24N6O3S — CID 88852923

IUPAC1-[3-[2-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone
SMILESC#Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCC1CCCN(C(C)=O)C1)OCO2
InChIInChI=1S/C23H24N6O3S/c1-3-16-9-17-18(32-13-31-17)10-19(16)33-23-27-20-21(24)25-12-26-22(20)29(23)8-6-15-5-4-7-28(11-15)14(2)30/h1,9-10,12,15H,4-8,11,13H2,2H3,(H2,24,25,26)
InChIKeyNJSNBGHETWPSCN-UHFFFAOYSA-N
MW464.55 g/mol
LogP2.92
Rot. Bonds5

About 1-[3-[2-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone

1-[3-[2-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone (PubChem CID 88852923) has the molecular formula C23H24N6O3S and a molecular weight of 464.55 g/mol. Its IUPAC name is 1-[3-[2-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[2-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone
PubChem CID88852923
Molecular FormulaC23H24N6O3S
Molecular Weight464.55 g/mol
Exact Mass464.16
IUPAC Name1-[3-[2-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone
SMILESC#Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCC1CCCN(C(C)=O)C1)OCO2
InChIInChI=1S/C23H24N6O3S/c1-3-16-9-17-18(32-13-31-17)10-19(16)33-23-27-20-21(24)25-12-26-22(20)29(23)8-6-15-5-4-7-28(11-15)14(2)30/h1,9-10,12,15H,4-8,11,13H2,2H3,(H2,24,25,26)
InChIKeyNJSNBGHETWPSCN-UHFFFAOYSA-N
XLogP2.92
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[3-[2-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone (CID 88852923) is 1-[3-[2-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[2-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[2-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone is C#Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCC1CCCN(C(C)=O)C1)OCO2.
What is the InChIKey of 1-[3-[2-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone?
The InChIKey is NJSNBGHETWPSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3S/c1-3-16-9-17-18(32-13-31-17)10-19(16)33-23-27-20-21(24)25-12-26-22(20)29(23)8-6-15-5-4-7-28(11-15)14(2)30/h1,9-10,12,15H,4-8,11,13H2,2H3,(H2,24,25,26).
What are the key properties of 1-[3-[2-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone?
1-[3-[2-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone has a molecular weight of 464.55 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 88852923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).