2-[4-[7-[(2,5-dimethylphenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetamide

C21H27N7O3 — CID 16810660

IUPAC2-[4-[7-[(2,5-dimethylphenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetamide
SMILESCc1ccc(C)c(Cn2c(N3CCN(CC(N)=O)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1
InChIInChI=1S/C21H27N7O3/c1-13-4-5-14(2)15(10-13)11-28-17-18(25(3)21(31)24-19(17)30)23-20(28)27-8-6-26(7-9-27)12-16(22)29/h4-5,10H,6-9,11-12H2,1-3H3,(H2,22,29)(H,24,30,31)
InChIKeyAOJHDEFKLGTTNQ-UHFFFAOYSA-N
MW425.49 g/mol
LogP-0.30
Rot. Bonds5

About 2-[4-[7-[(2,5-dimethylphenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetamide

2-[4-[7-[(2,5-dimethylphenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetamide (PubChem CID 16810660) has the molecular formula C21H27N7O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is 2-[4-[7-[(2,5-dimethylphenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[7-[(2,5-dimethylphenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetamide
PubChem CID16810660
Molecular FormulaC21H27N7O3
Molecular Weight425.49 g/mol
Exact Mass425.22
IUPAC Name2-[4-[7-[(2,5-dimethylphenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetamide
SMILESCc1ccc(C)c(Cn2c(N3CCN(CC(N)=O)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1
InChIInChI=1S/C21H27N7O3/c1-13-4-5-14(2)15(10-13)11-28-17-18(25(3)21(31)24-19(17)30)23-20(28)27-8-6-26(7-9-27)12-16(22)29/h4-5,10H,6-9,11-12H2,1-3H3,(H2,22,29)(H,24,30,31)
InChIKeyAOJHDEFKLGTTNQ-UHFFFAOYSA-N
XLogP-0.30
TPSA122.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[7-[(2,5-dimethylphenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetamide with MolForge

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Related Compounds

8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 16619049
3-methyl-7-[(4-methylphenyl)methyl]-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione
CID 16803120
ethyl 2-[4-[7-[(2-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate
CID 16618715
3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-7-(2-methylpropyl)purine-2,6-dione
CID 4972545
2-(3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)acetamide
CID 4278932
3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-7-(2-phenylethyl)purine-2,6-dione
CID 16803141
3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 3164283
7-ethyl-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione
CID 3164271
3-methyl-7-[(2-methylphenyl)methyl]-8-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]purine-2,6-dione
CID 7424894
7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(2-methylprop-2-enyl)piperazin-1-yl]purine-2,6-dione
CID 3164297
7-[(2-chlorophenyl)methyl]-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione
CID 16810668
7-[(2-fluorophenyl)methyl]-8-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-methylpurine-2,6-dione
CID 16618682

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[(2,5-dimethylphenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetamide?
The IUPAC name of 2-[4-[7-[(2,5-dimethylphenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetamide (CID 16810660) is 2-[4-[7-[(2,5-dimethylphenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetamide.
What is the SMILES notation for 2-[4-[7-[(2,5-dimethylphenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetamide?
The canonical SMILES for 2-[4-[7-[(2,5-dimethylphenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetamide is Cc1ccc(C)c(Cn2c(N3CCN(CC(N)=O)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1.
What is the InChIKey of 2-[4-[7-[(2,5-dimethylphenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetamide?
The InChIKey is AOJHDEFKLGTTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O3/c1-13-4-5-14(2)15(10-13)11-28-17-18(25(3)21(31)24-19(17)30)23-20(28)27-8-6-26(7-9-27)12-16(22)29/h4-5,10H,6-9,11-12H2,1-3H3,(H2,22,29)(H,24,30,31).
What are the key properties of 2-[4-[7-[(2,5-dimethylphenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetamide?
2-[4-[7-[(2,5-dimethylphenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetamide has a molecular weight of 425.49 g/mol, XLogP of -0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-[(2,5-dimethylphenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetamide is sourced from PubChem (CID 16810660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).