2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetamide

C16H21N7O2S — CID 59424112

IUPAC2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetamide
SMILESCC#CCn1c(N2CCNCC2)nc2nc(SCC(N)=O)n(C)c(=O)c21
InChIInChI=1S/C16H21N7O2S/c1-3-4-7-23-12-13(19-15(23)22-8-5-18-6-9-22)20-16(21(2)14(12)25)26-10-11(17)24/h18H,5-10H2,1-2H3,(H2,17,24)
InChIKeySVPAYNWJRLLWOV-UHFFFAOYSA-N
MW375.46 g/mol
LogP-0.86
Rot. Bonds5

About 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetamide

2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetamide (PubChem CID 59424112) has the molecular formula C16H21N7O2S and a molecular weight of 375.46 g/mol. Its IUPAC name is 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetamide.

Molecular Properties

Compound Name2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetamide
PubChem CID59424112
Molecular FormulaC16H21N7O2S
Molecular Weight375.46 g/mol
Exact Mass375.15
IUPAC Name2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetamide
SMILESCC#CCn1c(N2CCNCC2)nc2nc(SCC(N)=O)n(C)c(=O)c21
InChIInChI=1S/C16H21N7O2S/c1-3-4-7-23-12-13(19-15(23)22-8-5-18-6-9-22)20-16(21(2)14(12)25)26-10-11(17)24/h18H,5-10H2,1-2H3,(H2,17,24)
InChIKeySVPAYNWJRLLWOV-UHFFFAOYSA-N
XLogP-0.86
TPSA111.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetamide 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 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetamide?
The IUPAC name of 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetamide (CID 59424112) is 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetamide.
What is the SMILES notation for 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetamide?
The canonical SMILES for 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetamide is CC#CCn1c(N2CCNCC2)nc2nc(SCC(N)=O)n(C)c(=O)c21.
What is the InChIKey of 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetamide?
The InChIKey is SVPAYNWJRLLWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O2S/c1-3-4-7-23-12-13(19-15(23)22-8-5-18-6-9-22)20-16(21(2)14(12)25)26-10-11(17)24/h18H,5-10H2,1-2H3,(H2,17,24).
What are the key properties of 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetamide?
2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetamide has a molecular weight of 375.46 g/mol, XLogP of -0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetamide is sourced from PubChem (CID 59424112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).