2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)acetonitrile

C16H19N7O2 — CID 22029556

IUPAC2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)acetonitrile
SMILESCC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2CC#N
InChIInChI=1S/C16H19N7O2/c1-3-4-8-22-12-13(19-15(22)21-10-6-18-7-11-21)23(9-5-17)16(25)20(2)14(12)24/h18H,6-11H2,1-2H3
InChIKeyCDZZADNBNWUKOY-UHFFFAOYSA-N
MW341.38 g/mol
LogP-1.15
Rot. Bonds3

About 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)acetonitrile

2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)acetonitrile (PubChem CID 22029556) has the molecular formula C16H19N7O2 and a molecular weight of 341.38 g/mol. Its IUPAC name is 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)acetonitrile
PubChem CID22029556
Molecular FormulaC16H19N7O2
Molecular Weight341.38 g/mol
Exact Mass341.16
IUPAC Name2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)acetonitrile
SMILESCC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2CC#N
InChIInChI=1S/C16H19N7O2/c1-3-4-8-22-12-13(19-15(22)21-10-6-18-7-11-21)23(9-5-17)16(25)20(2)14(12)24/h18H,6-11H2,1-2H3
InChIKeyCDZZADNBNWUKOY-UHFFFAOYSA-N
XLogP-1.15
TPSA100.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 5-1.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propylpurine-2,6-dione
CID 10193542
7-but-2-ynyl-1-methyl-3-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione
CID 22029568
7-but-2-ynyl-3-(3,3-dimethyl-2-oxobutyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029552
ethyl 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanoate
CID 23081941
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-3H-purine-2,6-dione
CID 22029538
2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile
CID 57472752
2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanamide;2,2,2-trifluoroacetic acid
CID 22029570
7-but-2-ynyl-1-methyl-3-(1-phenylethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 159460806
7-but-2-ynyl-3-[(2-chlorophenyl)methyl]-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029673
4-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)methyl]naphthalene-1-carbonitrile
CID 68840515
7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029703

Frequently Asked Questions

What is the IUPAC name of 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)acetonitrile?
The IUPAC name of 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)acetonitrile (CID 22029556) is 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)acetonitrile.
What is the SMILES notation for 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)acetonitrile?
The canonical SMILES for 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)acetonitrile is CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2CC#N.
What is the InChIKey of 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)acetonitrile?
The InChIKey is CDZZADNBNWUKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7O2/c1-3-4-8-22-12-13(19-15(22)21-10-6-18-7-11-21)23(9-5-17)16(25)20(2)14(12)24/h18H,6-11H2,1-2H3.
What are the key properties of 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)acetonitrile?
2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)acetonitrile has a molecular weight of 341.38 g/mol, XLogP of -1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)acetonitrile is sourced from PubChem (CID 22029556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).