2-[4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-2-phenylacetonitrile

C24H31N7O2 — CID 112812839

IUPAC2-[4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-2-phenylacetonitrile
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(C(C#N)c3ccccc3)CC1)n2CC
InChIInChI=1S/C24H31N7O2/c1-3-5-11-31-22-21(23(32)27-24(31)33)30(4-2)20(26-22)17-28-12-14-29(15-13-28)19(16-25)18-9-7-6-8-10-18/h6-10,19H,3-5,11-15,17H2,1-2H3,(H,27,32,33)
InChIKeyNWSCBNLULQORND-UHFFFAOYSA-N
MW449.56 g/mol
LogP2.09
Rot. Bonds8

About 2-[4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-2-phenylacetonitrile

2-[4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-2-phenylacetonitrile (PubChem CID 112812839) has the molecular formula C24H31N7O2 and a molecular weight of 449.56 g/mol. Its IUPAC name is 2-[4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-2-phenylacetonitrile.

Molecular Properties

Compound Name2-[4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-2-phenylacetonitrile
PubChem CID112812839
Molecular FormulaC24H31N7O2
Molecular Weight449.56 g/mol
Exact Mass449.25
IUPAC Name2-[4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-2-phenylacetonitrile
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(C(C#N)c3ccccc3)CC1)n2CC
InChIInChI=1S/C24H31N7O2/c1-3-5-11-31-22-21(23(32)27-24(31)33)30(4-2)20(26-22)17-28-12-14-29(15-13-28)19(16-25)18-9-7-6-8-10-18/h6-10,19H,3-5,11-15,17H2,1-2H3,(H,27,32,33)
InChIKeyNWSCBNLULQORND-UHFFFAOYSA-N
XLogP2.09
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-2-phenylacetonitrile with MolForge

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Related Compounds

3-butyl-7-ethyl-8-[[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methyl]purine-2,6-dione
CID 167807424
3-butyl-8-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-7-ethylpurine-2,6-dione
CID 46690218
3-butyl-7-ethyl-8-[[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methyl]purine-2,6-dione
CID 86959392
8-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-butyl-7-ethylpurine-2,6-dione
CID 31444408
3-butyl-7-ethyl-8-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]purine-2,6-dione
CID 55410547
3-butyl-7-ethyl-8-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]purine-2,6-dione
CID 55547298
4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]benzonitrile
CID 55409686
3-butyl-8-[(3-ethoxypiperidin-1-yl)methyl]-7-ethylpurine-2,6-dione
CID 86845522
3-butyl-7-ethyl-8-[(2-fluorophenoxy)methyl]purine-2,6-dione
CID 51214746
3-butyl-8-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-7-methylpurine-2,6-dione
CID 55489138
N-[3-[1-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]ethyl]phenyl]acetamide
CID 112818547
2-[4-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 55411091

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-2-phenylacetonitrile?
The IUPAC name of 2-[4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-2-phenylacetonitrile (CID 112812839) is 2-[4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-2-phenylacetonitrile.
What is the SMILES notation for 2-[4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-2-phenylacetonitrile?
The canonical SMILES for 2-[4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-2-phenylacetonitrile is CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(C(C#N)c3ccccc3)CC1)n2CC.
What is the InChIKey of 2-[4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-2-phenylacetonitrile?
The InChIKey is NWSCBNLULQORND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O2/c1-3-5-11-31-22-21(23(32)27-24(31)33)30(4-2)20(26-22)17-28-12-14-29(15-13-28)19(16-25)18-9-7-6-8-10-18/h6-10,19H,3-5,11-15,17H2,1-2H3,(H,27,32,33).
What are the key properties of 2-[4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-2-phenylacetonitrile?
2-[4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-2-phenylacetonitrile has a molecular weight of 449.56 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-2-phenylacetonitrile is sourced from PubChem (CID 112812839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).