7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyrimidin-2-ylsulfanylpurin-6-one

C18H20N8OS — CID 23070925

IUPAC7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyrimidin-2-ylsulfanylpurin-6-one
SMILESCC#CCn1c(N2CCNCC2)nc2nc(Sc3ncccn3)n(C)c(=O)c21
InChIInChI=1S/C18H20N8OS/c1-3-4-10-26-13-14(22-17(26)25-11-8-19-9-12-25)23-18(24(2)15(13)27)28-16-20-6-5-7-21-16/h5-7,19H,8-12H2,1-2H3
InChIKeyXQBIKVTXLKCIEW-UHFFFAOYSA-N
MW396.48 g/mol
LogP0.50
Rot. Bonds4

About 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyrimidin-2-ylsulfanylpurin-6-one

7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyrimidin-2-ylsulfanylpurin-6-one (PubChem CID 23070925) has the molecular formula C18H20N8OS and a molecular weight of 396.48 g/mol. Its IUPAC name is 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyrimidin-2-ylsulfanylpurin-6-one.

Molecular Properties

Compound Name7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyrimidin-2-ylsulfanylpurin-6-one
PubChem CID23070925
Molecular FormulaC18H20N8OS
Molecular Weight396.48 g/mol
Exact Mass396.15
IUPAC Name7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyrimidin-2-ylsulfanylpurin-6-one
SMILESCC#CCn1c(N2CCNCC2)nc2nc(Sc3ncccn3)n(C)c(=O)c21
InChIInChI=1S/C18H20N8OS/c1-3-4-10-26-13-14(22-17(26)25-11-8-19-9-12-25)23-18(24(2)15(13)27)28-16-20-6-5-7-21-16/h5-7,19H,8-12H2,1-2H3
InChIKeyXQBIKVTXLKCIEW-UHFFFAOYSA-N
XLogP0.50
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 50.50
H-Bond Donors ≤ 51
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 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyrimidin-2-ylsulfanylpurin-6-one?
The IUPAC name of 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyrimidin-2-ylsulfanylpurin-6-one (CID 23070925) is 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyrimidin-2-ylsulfanylpurin-6-one.
What is the SMILES notation for 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyrimidin-2-ylsulfanylpurin-6-one?
The canonical SMILES for 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyrimidin-2-ylsulfanylpurin-6-one is CC#CCn1c(N2CCNCC2)nc2nc(Sc3ncccn3)n(C)c(=O)c21.
What is the InChIKey of 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyrimidin-2-ylsulfanylpurin-6-one?
The InChIKey is XQBIKVTXLKCIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N8OS/c1-3-4-10-26-13-14(22-17(26)25-11-8-19-9-12-25)23-18(24(2)15(13)27)28-16-20-6-5-7-21-16/h5-7,19H,8-12H2,1-2H3.
What are the key properties of 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyrimidin-2-ylsulfanylpurin-6-one?
7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyrimidin-2-ylsulfanylpurin-6-one has a molecular weight of 396.48 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyrimidin-2-ylsulfanylpurin-6-one is sourced from PubChem (CID 23070925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).