2-(3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)acetamide

C12H17N7O3 — CID 4278932

IUPAC2-(3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)acetamide
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCNCC1)n2CC(N)=O
InChIInChI=1S/C12H17N7O3/c1-17-9-8(10(21)16-12(17)22)19(6-7(13)20)11(15-9)18-4-2-14-3-5-18/h14H,2-6H2,1H3,(H2,13,20)(H,16,21,22)
InChIKeyDAUCXVQQMYXRQD-UHFFFAOYSA-N
MW307.31 g/mol
LogP-2.68
Rot. Bonds3

About 2-(3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)acetamide

2-(3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)acetamide (PubChem CID 4278932) has the molecular formula C12H17N7O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is 2-(3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)acetamide.

Molecular Properties

Compound Name2-(3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)acetamide
PubChem CID4278932
Molecular FormulaC12H17N7O3
Molecular Weight307.31 g/mol
Exact Mass307.14
IUPAC Name2-(3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)acetamide
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCNCC1)n2CC(N)=O
InChIInChI=1S/C12H17N7O3/c1-17-9-8(10(21)16-12(17)22)19(6-7(13)20)11(15-9)18-4-2-14-3-5-18/h14H,2-6H2,1H3,(H2,13,20)(H,16,21,22)
InChIKeyDAUCXVQQMYXRQD-UHFFFAOYSA-N
XLogP-2.68
TPSA131.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 5-2.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-(3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)acetate
CID 132585677
methyl 2-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)acetate
CID 3505877
8-(azepan-1-yl)-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 741827
7-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione;hydrochloride
CID 3064732
7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
CID 3295488
2-[4-[7-[(2,5-dimethylphenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetamide
CID 16810660
7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
CID 41435151
3-methyl-7-[2-methyl-3-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)propyl]-8-piperidin-1-ylpurine-2,6-dione
CID 44967650
3-methyl-7-pentyl-8-piperazin-4-ium-1-ylpurine-2,6-dione
CID 6999623
1-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide
CID 3151075
7-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
CID 44898743
7-ethyl-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione
CID 16812237

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)acetamide?
The IUPAC name of 2-(3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)acetamide (CID 4278932) is 2-(3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)acetamide.
What is the SMILES notation for 2-(3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)acetamide?
The canonical SMILES for 2-(3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)acetamide is Cn1c(=O)[nH]c(=O)c2c1nc(N1CCNCC1)n2CC(N)=O.
What is the InChIKey of 2-(3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)acetamide?
The InChIKey is DAUCXVQQMYXRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N7O3/c1-17-9-8(10(21)16-12(17)22)19(6-7(13)20)11(15-9)18-4-2-14-3-5-18/h14H,2-6H2,1H3,(H2,13,20)(H,16,21,22).
What are the key properties of 2-(3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)acetamide?
2-(3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)acetamide has a molecular weight of 307.31 g/mol, XLogP of -2.68, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)acetamide is sourced from PubChem (CID 4278932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).