7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3H-purine-2,6-dione

C14H18N6O2 — CID 22029538

IUPAC7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3H-purine-2,6-dione
SMILESCC#CCn1c(N2CCNCC2)nc2[nH]c(=O)n(C)c(=O)c21
InChIInChI=1S/C14H18N6O2/c1-3-4-7-20-10-11(17-14(22)18(2)12(10)21)16-13(20)19-8-5-15-6-9-19/h15H,5-9H2,1-2H3,(H,17,22)
InChIKeyGKUWOYVQHMPHGX-UHFFFAOYSA-N
MW302.34 g/mol
LogP-1.14
Rot. Bonds2

About 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3H-purine-2,6-dione

7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3H-purine-2,6-dione (PubChem CID 22029538) has the molecular formula C14H18N6O2 and a molecular weight of 302.34 g/mol. Its IUPAC name is 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3H-purine-2,6-dione.

Molecular Properties

Compound Name7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3H-purine-2,6-dione
PubChem CID22029538
Molecular FormulaC14H18N6O2
Molecular Weight302.34 g/mol
Exact Mass302.15
IUPAC Name7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3H-purine-2,6-dione
SMILESCC#CCn1c(N2CCNCC2)nc2[nH]c(=O)n(C)c(=O)c21
InChIInChI=1S/C14H18N6O2/c1-3-4-7-20-10-11(17-14(22)18(2)12(10)21)16-13(20)19-8-5-15-6-9-19/h15H,5-9H2,1-2H3,(H,17,22)
InChIKeyGKUWOYVQHMPHGX-UHFFFAOYSA-N
XLogP-1.14
TPSA87.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 5-1.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3H-purine-2,6-dione 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-1-(2-ethoxyethyl)-8-piperazin-1-yl-3H-purine-2,6-dione
CID 91090165
7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-sulfanylidene-3H-purin-6-one;2,2,2-trifluoroacetic acid
CID 23070697
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-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
3-but-2-ynyl-5-methyl-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one
CID 23070898
7-but-2-ynyl-1-methyl-2-phenyl-8-piperazin-1-ylpurin-6-one
CID 23070988
7-but-2-ynyl-1-methyl-3-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione
CID 22029568
2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetamide
CID 59424112
7-but-2-ynyl-1-methyl-2-(methylamino)-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid
CID 23070681
tert-butyl N-[(3R)-1-(7-but-2-ynyl-1-methyl-2,6-dioxo-3H-purin-8-yl)piperidin-3-yl]carbamate
CID 141338121
ethyl 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanoate
CID 23081941

Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3H-purine-2,6-dione?
The IUPAC name of 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3H-purine-2,6-dione (CID 22029538) is 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3H-purine-2,6-dione.
What is the SMILES notation for 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3H-purine-2,6-dione?
The canonical SMILES for 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3H-purine-2,6-dione is CC#CCn1c(N2CCNCC2)nc2[nH]c(=O)n(C)c(=O)c21.
What is the InChIKey of 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3H-purine-2,6-dione?
The InChIKey is GKUWOYVQHMPHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O2/c1-3-4-7-20-10-11(17-14(22)18(2)12(10)21)16-13(20)19-8-5-15-6-9-19/h15H,5-9H2,1-2H3,(H,17,22).
What are the key properties of 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3H-purine-2,6-dione?
7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3H-purine-2,6-dione has a molecular weight of 302.34 g/mol, XLogP of -1.14, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3H-purine-2,6-dione is sourced from PubChem (CID 22029538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).