7-ethyl-1-methyl-2-phenoxy-8-piperazin-1-ylpurin-6-one

C18H22N6O2 — CID 70859811

IUPAC7-ethyl-1-methyl-2-phenoxy-8-piperazin-1-ylpurin-6-one
SMILESCCn1c(N2CCNCC2)nc2nc(Oc3ccccc3)n(C)c(=O)c21
InChIInChI=1S/C18H22N6O2/c1-3-24-14-15(20-17(24)23-11-9-19-10-12-23)21-18(22(2)16(14)25)26-13-7-5-4-6-8-13/h4-8,19H,3,9-12H2,1-2H3
InChIKeySUFYVGSINLQGBA-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.35
Rot. Bonds4

About 7-ethyl-1-methyl-2-phenoxy-8-piperazin-1-ylpurin-6-one

7-ethyl-1-methyl-2-phenoxy-8-piperazin-1-ylpurin-6-one (PubChem CID 70859811) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 7-ethyl-1-methyl-2-phenoxy-8-piperazin-1-ylpurin-6-one.

Molecular Properties

Compound Name7-ethyl-1-methyl-2-phenoxy-8-piperazin-1-ylpurin-6-one
PubChem CID70859811
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name7-ethyl-1-methyl-2-phenoxy-8-piperazin-1-ylpurin-6-one
SMILESCCn1c(N2CCNCC2)nc2nc(Oc3ccccc3)n(C)c(=O)c21
InChIInChI=1S/C18H22N6O2/c1-3-24-14-15(20-17(24)23-11-9-19-10-12-23)21-18(22(2)16(14)25)26-13-7-5-4-6-8-13/h4-8,19H,3,9-12H2,1-2H3
InChIKeySUFYVGSINLQGBA-UHFFFAOYSA-N
XLogP1.35
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

7-ethyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one
CID 70859798
7-ethyl-1-methyl-8-piperazin-1-yl-2-[2-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one
CID 70860026
4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid
CID 59424064
ethyl 2-(7-ethyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypropanoate
CID 70859885
7-ethyl-1-methyl-8-piperazin-1-yl-2-propylsulfanylpurin-6-one
CID 70859997
7-ethyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one
CID 70859793
7-ethyl-2-(furan-2-ylmethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one
CID 70859794
(2,2,2-trifluoroacetyl) 3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoate
CID 57472672
7-ethyl-1-methyl-2-(4-nitrophenyl)sulfanyl-8-piperazin-1-ylpurin-6-one
CID 70859725
4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-3-methoxybenzonitrile
CID 57472679
(2R)-2-amino-3-(7-ethyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoic acid
CID 70859769
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-7-ethyl-1-methyl-8-piperazin-1-ylpurin-6-one
CID 70859726

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-1-methyl-2-phenoxy-8-piperazin-1-ylpurin-6-one?
The IUPAC name of 7-ethyl-1-methyl-2-phenoxy-8-piperazin-1-ylpurin-6-one (CID 70859811) is 7-ethyl-1-methyl-2-phenoxy-8-piperazin-1-ylpurin-6-one.
What is the SMILES notation for 7-ethyl-1-methyl-2-phenoxy-8-piperazin-1-ylpurin-6-one?
The canonical SMILES for 7-ethyl-1-methyl-2-phenoxy-8-piperazin-1-ylpurin-6-one is CCn1c(N2CCNCC2)nc2nc(Oc3ccccc3)n(C)c(=O)c21.
What is the InChIKey of 7-ethyl-1-methyl-2-phenoxy-8-piperazin-1-ylpurin-6-one?
The InChIKey is SUFYVGSINLQGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-3-24-14-15(20-17(24)23-11-9-19-10-12-23)21-18(22(2)16(14)25)26-13-7-5-4-6-8-13/h4-8,19H,3,9-12H2,1-2H3.
What are the key properties of 7-ethyl-1-methyl-2-phenoxy-8-piperazin-1-ylpurin-6-one?
7-ethyl-1-methyl-2-phenoxy-8-piperazin-1-ylpurin-6-one has a molecular weight of 354.41 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-1-methyl-2-phenoxy-8-piperazin-1-ylpurin-6-one is sourced from PubChem (CID 70859811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).