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'}

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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).