ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetate

C18H25N7O3 — CID 23070674

IUPACethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetate
SMILESCC#CCn1c(N2CCNCC2)nc2nc(NCC(=O)OCC)n(C)c(=O)c21
InChIInChI=1S/C18H25N7O3/c1-4-6-9-25-14-15(22-18(25)24-10-7-19-8-11-24)21-17(23(3)16(14)27)20-12-13(26)28-5-2/h19H,5,7-12H2,1-3H3,(H,20,21)
InChIKeyRYYBPLBYQMDCQW-UHFFFAOYSA-N
MW387.44 g/mol
LogP-0.46
Rot. Bonds6

About ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetate

ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetate (PubChem CID 23070674) has the molecular formula C18H25N7O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetate
PubChem CID23070674
Molecular FormulaC18H25N7O3
Molecular Weight387.44 g/mol
Exact Mass387.20
IUPAC Nameethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetate
SMILESCC#CCn1c(N2CCNCC2)nc2nc(NCC(=O)OCC)n(C)c(=O)c21
InChIInChI=1S/C18H25N7O3/c1-4-6-9-25-14-15(22-18(25)24-10-7-19-8-11-24)21-17(23(3)16(14)27)20-12-13(26)28-5-2/h19H,5,7-12H2,1-3H3,(H,20,21)
InChIKeyRYYBPLBYQMDCQW-UHFFFAOYSA-N
XLogP-0.46
TPSA106.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

7-but-2-ynyl-1,2-dimethyl-8-piperazin-1-ylpurin-6-one
CID 23081911
7-but-2-ynyl-1-methyl-2-(methylamino)-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid
CID 23070681
methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoate;2,2,2-trifluoroacetic acid
CID 23070906
7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperazin-1-ylpurin-6-one;(2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;ethyl (2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoate;ethyl 3-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoate;tetrakis(2,2,2-trifluoroacetic acid)
CID 158888244
2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetamide
CID 59424112
7-but-2-ynyl-2-[(4-chlorophenyl)methylamino]-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid
CID 23071035
7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one
CID 58638200
ethyl 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanoate
CID 23081941
(2,2,2-trifluoroacetyl) 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybutanoate
CID 87803029
7-but-2-ynyl-1-methyl-2-phenyl-8-piperazin-1-ylpurin-6-one
CID 23070988
[2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)methylamino]acetyl] 2,2,2-trifluoroacetate
CID 57472535
4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid
CID 59424064

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetate?
The IUPAC name of ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetate (CID 23070674) is ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetate.
What is the SMILES notation for ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetate?
The canonical SMILES for ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetate is CC#CCn1c(N2CCNCC2)nc2nc(NCC(=O)OCC)n(C)c(=O)c21.
What is the InChIKey of ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetate?
The InChIKey is RYYBPLBYQMDCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O3/c1-4-6-9-25-14-15(22-18(25)24-10-7-19-8-11-24)21-17(23(3)16(14)27)20-12-13(26)28-5-2/h19H,5,7-12H2,1-3H3,(H,20,21).
What are the key properties of ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetate?
ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetate has a molecular weight of 387.44 g/mol, XLogP of -0.46, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetate is sourced from PubChem (CID 23070674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).