7-ethyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one

C19H24N6O2 — CID 70859798

IUPAC7-ethyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one
SMILESCCn1c(N2CCNCC2)nc2nc(Oc3ccc(C)cc3)n(C)c(=O)c21
InChIInChI=1S/C19H24N6O2/c1-4-25-15-16(21-18(25)24-11-9-20-10-12-24)22-19(23(3)17(15)26)27-14-7-5-13(2)6-8-14/h5-8,20H,4,9-12H2,1-3H3
InChIKeyUYOFVFIRVHFURN-UHFFFAOYSA-N
MW368.44 g/mol
LogP1.66
Rot. Bonds4

About 7-ethyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one

7-ethyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one (PubChem CID 70859798) has the molecular formula C19H24N6O2 and a molecular weight of 368.44 g/mol. Its IUPAC name is 7-ethyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one.

Molecular Properties

Compound Name7-ethyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one
PubChem CID70859798
Molecular FormulaC19H24N6O2
Molecular Weight368.44 g/mol
Exact Mass368.20
IUPAC Name7-ethyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one
SMILESCCn1c(N2CCNCC2)nc2nc(Oc3ccc(C)cc3)n(C)c(=O)c21
InChIInChI=1S/C19H24N6O2/c1-4-25-15-16(21-18(25)24-11-9-20-10-12-24)22-19(23(3)17(15)26)27-14-7-5-13(2)6-8-14/h5-8,20H,4,9-12H2,1-3H3
InChIKeyUYOFVFIRVHFURN-UHFFFAOYSA-N
XLogP1.66
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

7-ethyl-1-methyl-2-phenoxy-8-piperazin-1-ylpurin-6-one
CID 70859811
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-[2-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one
CID 70860026
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
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-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)oxyphenyl]sulfonylamino] 2,2,2-trifluoroacetate
CID 57472678
4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-3-methoxybenzonitrile
CID 57472679
7-ethyl-2-(furan-2-ylmethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one
CID 70859794
(2R)-2-amino-3-(7-ethyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoic acid
CID 70859769

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one?
The IUPAC name of 7-ethyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one (CID 70859798) is 7-ethyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one.
What is the SMILES notation for 7-ethyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one?
The canonical SMILES for 7-ethyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one is CCn1c(N2CCNCC2)nc2nc(Oc3ccc(C)cc3)n(C)c(=O)c21.
What is the InChIKey of 7-ethyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one?
The InChIKey is UYOFVFIRVHFURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O2/c1-4-25-15-16(21-18(25)24-11-9-20-10-12-24)22-19(23(3)17(15)26)27-14-7-5-13(2)6-8-14/h5-8,20H,4,9-12H2,1-3H3.
What are the key properties of 7-ethyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one?
7-ethyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one has a molecular weight of 368.44 g/mol, XLogP of 1.66, 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-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one is sourced from PubChem (CID 70859798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).