2-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl-methylamino]-N-propan-2-ylacetamide

C16H26N6O3 — CID 43052600

IUPAC2-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl-methylamino]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN(C)CCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C16H26N6O3/c1-11(2)18-12(23)9-19(3)7-6-8-22-15(24)13-14(17-10-20(13)4)21(5)16(22)25/h10-11H,6-9H2,1-5H3,(H,18,23)
InChIKeyPYVFKXDJSSQWBV-UHFFFAOYSA-N
MW350.42 g/mol
LogP-0.72
Rot. Bonds7

About 2-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl-methylamino]-N-propan-2-ylacetamide

2-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl-methylamino]-N-propan-2-ylacetamide (PubChem CID 43052600) has the molecular formula C16H26N6O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl-methylamino]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl-methylamino]-N-propan-2-ylacetamide
PubChem CID43052600
Molecular FormulaC16H26N6O3
Molecular Weight350.42 g/mol
Exact Mass350.21
IUPAC Name2-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl-methylamino]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN(C)CCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C16H26N6O3/c1-11(2)18-12(23)9-19(3)7-6-8-22-15(24)13-14(17-10-20(13)4)21(5)16(22)25/h10-11H,6-9H2,1-5H3,(H,18,23)
InChIKeyPYVFKXDJSSQWBV-UHFFFAOYSA-N
XLogP-0.72
TPSA94.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 78825143
1-[3-[2-hydroxypropyl(propan-2-yl)amino]propyl]-3,7-dimethylpurine-2,6-dione
CID 111108127
1-[3-[(2-hydroxycyclopentyl)methyl-methylamino]propyl]-3,7-dimethylpurine-2,6-dione
CID 109398346
1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione
CID 54470110
3,7-dimethyl-1-[3-[methyl-[[(2R)-oxan-2-yl]methyl]amino]propyl]purine-2,6-dione
CID 95584239
3,7-dimethyl-1-(5-methylheptyl)purine-2,6-dione
CID 130281460
3,7-dimethyl-1-[3-[methyl(2-phenoxyethyl)amino]propyl]purine-2,6-dione
CID 86911040
(2R)-2-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]propanoic acid
CID 119369953
1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione
CID 23313665
1-[(5S)-5,6-dihydroxyhexyl]-3,7-dimethylpurine-2,6-dione
CID 154733528
[(2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] acetate
CID 71312941
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[2-[di(propan-2-yl)amino]ethyl]acetamide
CID 51153692

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl-methylamino]-N-propan-2-ylacetamide?
The IUPAC name of 2-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl-methylamino]-N-propan-2-ylacetamide (CID 43052600) is 2-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl-methylamino]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl-methylamino]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl-methylamino]-N-propan-2-ylacetamide is CC(C)NC(=O)CN(C)CCCn1c(=O)c2c(ncn2C)n(C)c1=O.
What is the InChIKey of 2-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl-methylamino]-N-propan-2-ylacetamide?
The InChIKey is PYVFKXDJSSQWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O3/c1-11(2)18-12(23)9-19(3)7-6-8-22-15(24)13-14(17-10-20(13)4)21(5)16(22)25/h10-11H,6-9H2,1-5H3,(H,18,23).
What are the key properties of 2-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl-methylamino]-N-propan-2-ylacetamide?
2-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl-methylamino]-N-propan-2-ylacetamide has a molecular weight of 350.42 g/mol, XLogP of -0.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl-methylamino]-N-propan-2-ylacetamide is sourced from PubChem (CID 43052600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).