7-ethyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one

C15H25N7O — CID 70859793

IUPAC7-ethyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one
SMILESCCn1c(N2CCNCC2)nc2nc(NC(C)C)n(C)c(=O)c21
InChIInChI=1S/C15H25N7O/c1-5-22-11-12(19-15(22)21-8-6-16-7-9-21)18-14(17-10(2)3)20(4)13(11)23/h10,16H,5-9H2,1-4H3,(H,17,18)
InChIKeyWGTHFNJPDCLPIF-UHFFFAOYSA-N
MW319.41 g/mol
LogP0.38
Rot. Bonds4

About 7-ethyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one

7-ethyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one (PubChem CID 70859793) has the molecular formula C15H25N7O and a molecular weight of 319.41 g/mol. Its IUPAC name is 7-ethyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one.

Molecular Properties

Compound Name7-ethyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one
PubChem CID70859793
Molecular FormulaC15H25N7O
Molecular Weight319.41 g/mol
Exact Mass319.21
IUPAC Name7-ethyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one
SMILESCCn1c(N2CCNCC2)nc2nc(NC(C)C)n(C)c(=O)c21
InChIInChI=1S/C15H25N7O/c1-5-22-11-12(19-15(22)21-8-6-16-7-9-21)18-14(17-10(2)3)20(4)13(11)23/h10,16H,5-9H2,1-4H3,(H,17,18)
InChIKeyWGTHFNJPDCLPIF-UHFFFAOYSA-N
XLogP0.38
TPSA80.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

7-ethyl-1-methyl-8-piperazin-1-yl-2-propylsulfanylpurin-6-one
CID 70859997
ethyl 2-(7-ethyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypropanoate
CID 70859885
(2R)-2-amino-3-(7-ethyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoic acid
CID 70859769
7-ethyl-1-methyl-2-phenoxy-8-piperazin-1-ylpurin-6-one
CID 70859811
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-7-ethyl-1-methyl-8-piperazin-1-ylpurin-6-one
CID 70859726
7-ethyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one
CID 70859798
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
ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetate
CID 23070674
9-ethyl-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
CID 82463704
7-ethyl-2-(furan-2-ylmethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one
CID 70859794
7-ethyl-1-methyl-2-(4-nitrophenyl)sulfanyl-8-piperazin-1-ylpurin-6-one
CID 70859725
7-but-2-ynyl-1-methyl-2-(methylamino)-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid
CID 23070681

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one?
The IUPAC name of 7-ethyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one (CID 70859793) is 7-ethyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one.
What is the SMILES notation for 7-ethyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one?
The canonical SMILES for 7-ethyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one is CCn1c(N2CCNCC2)nc2nc(NC(C)C)n(C)c(=O)c21.
What is the InChIKey of 7-ethyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one?
The InChIKey is WGTHFNJPDCLPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N7O/c1-5-22-11-12(19-15(22)21-8-6-16-7-9-21)18-14(17-10(2)3)20(4)13(11)23/h10,16H,5-9H2,1-4H3,(H,17,18).
What are the key properties of 7-ethyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one?
7-ethyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one has a molecular weight of 319.41 g/mol, XLogP of 0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one is sourced from PubChem (CID 70859793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).