3-[8-(4-ethylpiperazin-1-yl)-3-methyl-2,6-dioxopurin-7-yl]propanenitrile

C15H21N7O2 — CID 91901153

IUPAC3-[8-(4-ethylpiperazin-1-yl)-3-methyl-2,6-dioxopurin-7-yl]propanenitrile
SMILESCCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCC#N)CC1
InChIInChI=1S/C15H21N7O2/c1-3-20-7-9-21(10-8-20)14-17-12-11(22(14)6-4-5-16)13(23)18-15(24)19(12)2/h3-4,6-10H2,1-2H3,(H,18,23,24)
InChIKeyVZMBTRLFHRHCSR-UHFFFAOYSA-N
MW331.38 g/mol
LogP-0.52
Rot. Bonds4

About 3-[8-(4-ethylpiperazin-1-yl)-3-methyl-2,6-dioxopurin-7-yl]propanenitrile

3-[8-(4-ethylpiperazin-1-yl)-3-methyl-2,6-dioxopurin-7-yl]propanenitrile (PubChem CID 91901153) has the molecular formula C15H21N7O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 3-[8-(4-ethylpiperazin-1-yl)-3-methyl-2,6-dioxopurin-7-yl]propanenitrile.

Molecular Properties

Compound Name3-[8-(4-ethylpiperazin-1-yl)-3-methyl-2,6-dioxopurin-7-yl]propanenitrile
PubChem CID91901153
Molecular FormulaC15H21N7O2
Molecular Weight331.38 g/mol
Exact Mass331.18
IUPAC Name3-[8-(4-ethylpiperazin-1-yl)-3-methyl-2,6-dioxopurin-7-yl]propanenitrile
SMILESCCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCC#N)CC1
InChIInChI=1S/C15H21N7O2/c1-3-20-7-9-21(10-8-20)14-17-12-11(22(14)6-4-5-16)13(23)18-15(24)19(12)2/h3-4,6-10H2,1-2H3,(H,18,23,24)
InChIKeyVZMBTRLFHRHCSR-UHFFFAOYSA-N
XLogP-0.52
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

7-ethyl-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione
CID 16812237
8-(4-ethylpiperazin-1-yl)-7-heptyl-3-methylpurine-2,6-dione
CID 3795266
7-[(4-bromophenyl)methyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione
CID 3164302
8-(4-ethylpiperazin-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione
CID 3159065
7-[2-(4-bromophenyl)-2-oxoethyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione
CID 91901313
8-(4-acetylpiperazin-1-yl)-7-hexyl-3-methylpurine-2,6-dione
CID 66491456
3-methyl-7-pentyl-8-piperazin-4-ium-1-ylpurine-2,6-dione
CID 6999623
3-methyl-7-(2-phenylethyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 16810675
8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-propylpurine-2,6-dione
CID 6485071
3-methyl-8-(4-methylpiperidin-1-yl)-7-propylpurine-2,6-dione
CID 16812242
3-methyl-8-morpholin-4-yl-7-nonylpurine-2,6-dione
CID 3065137
8-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-3-methyl-7-pentylpurine-2,6-dione
CID 16618706

Frequently Asked Questions

What is the IUPAC name of 3-[8-(4-ethylpiperazin-1-yl)-3-methyl-2,6-dioxopurin-7-yl]propanenitrile?
The IUPAC name of 3-[8-(4-ethylpiperazin-1-yl)-3-methyl-2,6-dioxopurin-7-yl]propanenitrile (CID 91901153) is 3-[8-(4-ethylpiperazin-1-yl)-3-methyl-2,6-dioxopurin-7-yl]propanenitrile.
What is the SMILES notation for 3-[8-(4-ethylpiperazin-1-yl)-3-methyl-2,6-dioxopurin-7-yl]propanenitrile?
The canonical SMILES for 3-[8-(4-ethylpiperazin-1-yl)-3-methyl-2,6-dioxopurin-7-yl]propanenitrile is CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCC#N)CC1.
What is the InChIKey of 3-[8-(4-ethylpiperazin-1-yl)-3-methyl-2,6-dioxopurin-7-yl]propanenitrile?
The InChIKey is VZMBTRLFHRHCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N7O2/c1-3-20-7-9-21(10-8-20)14-17-12-11(22(14)6-4-5-16)13(23)18-15(24)19(12)2/h3-4,6-10H2,1-2H3,(H,18,23,24).
What are the key properties of 3-[8-(4-ethylpiperazin-1-yl)-3-methyl-2,6-dioxopurin-7-yl]propanenitrile?
3-[8-(4-ethylpiperazin-1-yl)-3-methyl-2,6-dioxopurin-7-yl]propanenitrile has a molecular weight of 331.38 g/mol, XLogP of -0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(4-ethylpiperazin-1-yl)-3-methyl-2,6-dioxopurin-7-yl]propanenitrile is sourced from PubChem (CID 91901153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).