7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one

C14H18N6O — CID 23085308

IUPAC7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one
SMILESCC#CCn1c(=O)n(C)c2ncnc(N3CCNCC3)c21
InChIInChI=1S/C14H18N6O/c1-3-4-7-20-11-12(18(2)14(20)21)16-10-17-13(11)19-8-5-15-6-9-19/h10,15H,5-9H2,1-2H3
InChIKeyTWDHPJYMPHXAOL-UHFFFAOYSA-N
MW286.34 g/mol
LogP-0.44
Rot. Bonds2

About 7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one

7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one (PubChem CID 23085308) has the molecular formula C14H18N6O and a molecular weight of 286.34 g/mol. Its IUPAC name is 7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one.

Molecular Properties

Compound Name7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one
PubChem CID23085308
Molecular FormulaC14H18N6O
Molecular Weight286.34 g/mol
Exact Mass286.15
IUPAC Name7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one
SMILESCC#CCn1c(=O)n(C)c2ncnc(N3CCNCC3)c21
InChIInChI=1S/C14H18N6O/c1-3-4-7-20-11-12(18(2)14(20)21)16-10-17-13(11)19-8-5-15-6-9-19/h10,15H,5-9H2,1-2H3
InChIKeyTWDHPJYMPHXAOL-UHFFFAOYSA-N
XLogP-0.44
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-but-2-ynyl-9-(2-phenylethyl)-6-piperazin-1-ylpurin-8-one
CID 23085297
7-but-2-ynyl-9-(6-oxo-1H-pyridin-3-yl)-6-piperazin-1-ylpurin-8-one
CID 23085312
7-but-2-ynyl-6-piperazin-1-yl-9-prop-2-enylpurin-8-one;2,2,2-trifluoroacetic acid
CID 68822227
7-but-2-ynyl-9-(2-chloro-4-pyridinyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
CID 87588892
7-benzyl-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
CID 68823241
7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propylpurine-2,6-dione
CID 10193542
2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)acetonitrile
CID 22029556
7-but-2-ynyl-2-chloro-9-[2-hydroxy-2-(methylamino)ethyl]-6-piperazin-1-ylpurin-8-one
CID 142903624
7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-(quinazolin-6-ylmethyl)purine-2,6-dione
CID 68840359
7-but-2-ynyl-1,2-dimethyl-8-piperazin-1-ylpurin-6-one
CID 23081911
7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyrimidin-2-ylsulfanylpurin-6-one
CID 23070925
7-but-2-ynyl-1-methyl-3-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione
CID 22029568

Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one?
The IUPAC name of 7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one (CID 23085308) is 7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one.
What is the SMILES notation for 7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one?
The canonical SMILES for 7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one is CC#CCn1c(=O)n(C)c2ncnc(N3CCNCC3)c21.
What is the InChIKey of 7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one?
The InChIKey is TWDHPJYMPHXAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O/c1-3-4-7-20-11-12(18(2)14(20)21)16-10-17-13(11)19-8-5-15-6-9-19/h10,15H,5-9H2,1-2H3.
What are the key properties of 7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one?
7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one has a molecular weight of 286.34 g/mol, XLogP of -0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one is sourced from PubChem (CID 23085308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).