2-[4-[3-(6-butyl-5,9-dihydro-[1,2,4]triazolo[3,4-f]purin-8-yl)-4-ethoxyphenyl]sulfonylpiperazin-1-yl]ethanol

C24H34N8O4S — CID 157119158

IUPAC2-[4-[3-(6-butyl-5,9-dihydro-[1,2,4]triazolo[3,4-f]purin-8-yl)-4-ethoxyphenyl]sulfonylpiperazin-1-yl]ethanol
SMILESCCCCN1Cn2cnnc2-c2[nH]c(-c3cc(S(=O)(=O)N4CCN(CCO)CC4)ccc3OCC)nc21
InChIInChI=1S/C24H34N8O4S/c1-3-5-8-30-17-31-16-25-28-24(31)21-23(30)27-22(26-21)19-15-18(6-7-20(19)36-4-2)37(34,35)32-11-9-29(10-12-32)13-14-33/h6-7,15-16,33H,3-5,8-14,17H2,1-2H3,(H,26,27)
InChIKeyAHTIMQSQMUMQPP-UHFFFAOYSA-N
MW530.66 g/mol
LogP1.61
Rot. Bonds10

About 2-[4-[3-(6-butyl-5,9-dihydro-[1,2,4]triazolo[3,4-f]purin-8-yl)-4-ethoxyphenyl]sulfonylpiperazin-1-yl]ethanol

2-[4-[3-(6-butyl-5,9-dihydro-[1,2,4]triazolo[3,4-f]purin-8-yl)-4-ethoxyphenyl]sulfonylpiperazin-1-yl]ethanol (PubChem CID 157119158) has the molecular formula C24H34N8O4S and a molecular weight of 530.66 g/mol. Its IUPAC name is 2-[4-[3-(6-butyl-5,9-dihydro-[1,2,4]triazolo[3,4-f]purin-8-yl)-4-ethoxyphenyl]sulfonylpiperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[3-(6-butyl-5,9-dihydro-[1,2,4]triazolo[3,4-f]purin-8-yl)-4-ethoxyphenyl]sulfonylpiperazin-1-yl]ethanol
PubChem CID157119158
Molecular FormulaC24H34N8O4S
Molecular Weight530.66 g/mol
Exact Mass530.24
IUPAC Name2-[4-[3-(6-butyl-5,9-dihydro-[1,2,4]triazolo[3,4-f]purin-8-yl)-4-ethoxyphenyl]sulfonylpiperazin-1-yl]ethanol
SMILESCCCCN1Cn2cnnc2-c2[nH]c(-c3cc(S(=O)(=O)N4CCN(CCO)CC4)ccc3OCC)nc21
InChIInChI=1S/C24H34N8O4S/c1-3-5-8-30-17-31-16-25-28-24(31)21-23(30)27-22(26-21)19-15-18(6-7-20(19)36-4-2)37(34,35)32-11-9-29(10-12-32)13-14-33/h6-7,15-16,33H,3-5,8-14,17H2,1-2H3,(H,26,27)
InChIKeyAHTIMQSQMUMQPP-UHFFFAOYSA-N
XLogP1.61
TPSA132.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.66
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[3-(6-butyl-5,9-dihydro-[1,2,4]triazolo[3,4-f]purin-8-yl)-4-ethoxyphenyl]sulfonylpiperazin-1-yl]ethanol with MolForge

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Related Compounds

2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one
CID 142073064
8-[2-butoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-6-ethyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one
CID 135788370
5-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-1-ethyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135738539
5-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione
CID 10230401
7-bromo-6-[2-ethoxy-5-[4-(3-hydroxypropyl)piperazin-1-yl]sulfonylphenyl]-3-methyl-1-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 10167850
6-butyl-8-[2-hydroxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-9H-[1,2,4]triazolo[3,4-f]purin-5-one
CID 135484072
5-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-methoxyphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione
CID 10185702
2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-5-ethyl-6-(methoxyiminomethyl)-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137308158
2-[2-ethoxy-5-[4-(3-fluoropropyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;hydrogen sulfate;hydron
CID 173219482
[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]methyl-methoxyphosphinic acid
CID 142097086
ethyl 4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazine-1-carboxylate
CID 135529005
2-[5-[4-(3-hydroxypropyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde
CID 142477635

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(6-butyl-5,9-dihydro-[1,2,4]triazolo[3,4-f]purin-8-yl)-4-ethoxyphenyl]sulfonylpiperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[3-(6-butyl-5,9-dihydro-[1,2,4]triazolo[3,4-f]purin-8-yl)-4-ethoxyphenyl]sulfonylpiperazin-1-yl]ethanol (CID 157119158) is 2-[4-[3-(6-butyl-5,9-dihydro-[1,2,4]triazolo[3,4-f]purin-8-yl)-4-ethoxyphenyl]sulfonylpiperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[3-(6-butyl-5,9-dihydro-[1,2,4]triazolo[3,4-f]purin-8-yl)-4-ethoxyphenyl]sulfonylpiperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[3-(6-butyl-5,9-dihydro-[1,2,4]triazolo[3,4-f]purin-8-yl)-4-ethoxyphenyl]sulfonylpiperazin-1-yl]ethanol is CCCCN1Cn2cnnc2-c2[nH]c(-c3cc(S(=O)(=O)N4CCN(CCO)CC4)ccc3OCC)nc21.
What is the InChIKey of 2-[4-[3-(6-butyl-5,9-dihydro-[1,2,4]triazolo[3,4-f]purin-8-yl)-4-ethoxyphenyl]sulfonylpiperazin-1-yl]ethanol?
The InChIKey is AHTIMQSQMUMQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N8O4S/c1-3-5-8-30-17-31-16-25-28-24(31)21-23(30)27-22(26-21)19-15-18(6-7-20(19)36-4-2)37(34,35)32-11-9-29(10-12-32)13-14-33/h6-7,15-16,33H,3-5,8-14,17H2,1-2H3,(H,26,27).
What are the key properties of 2-[4-[3-(6-butyl-5,9-dihydro-[1,2,4]triazolo[3,4-f]purin-8-yl)-4-ethoxyphenyl]sulfonylpiperazin-1-yl]ethanol?
2-[4-[3-(6-butyl-5,9-dihydro-[1,2,4]triazolo[3,4-f]purin-8-yl)-4-ethoxyphenyl]sulfonylpiperazin-1-yl]ethanol has a molecular weight of 530.66 g/mol, XLogP of 1.61, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(6-butyl-5,9-dihydro-[1,2,4]triazolo[3,4-f]purin-8-yl)-4-ethoxyphenyl]sulfonylpiperazin-1-yl]ethanol is sourced from PubChem (CID 157119158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).