3-butan-2-yl-7-methyl-1-piperidin-4-ylpurine-2,6-dione

C15H23N5O2 — CID 82466382

IUPAC3-butan-2-yl-7-methyl-1-piperidin-4-ylpurine-2,6-dione
SMILESCCC(C)n1c(=O)n(C2CCNCC2)c(=O)c2c1ncn2C
InChIInChI=1S/C15H23N5O2/c1-4-10(2)19-13-12(18(3)9-17-13)14(21)20(15(19)22)11-5-7-16-8-6-11/h9-11,16H,4-8H2,1-3H3
InChIKeyVJPWNHSDXUAVKP-UHFFFAOYSA-N
MW305.38 g/mol
LogP0.79
Rot. Bonds3

About 3-butan-2-yl-7-methyl-1-piperidin-4-ylpurine-2,6-dione

3-butan-2-yl-7-methyl-1-piperidin-4-ylpurine-2,6-dione (PubChem CID 82466382) has the molecular formula C15H23N5O2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 3-butan-2-yl-7-methyl-1-piperidin-4-ylpurine-2,6-dione.

Molecular Properties

Compound Name3-butan-2-yl-7-methyl-1-piperidin-4-ylpurine-2,6-dione
PubChem CID82466382
Molecular FormulaC15H23N5O2
Molecular Weight305.38 g/mol
Exact Mass305.19
IUPAC Name3-butan-2-yl-7-methyl-1-piperidin-4-ylpurine-2,6-dione
SMILESCCC(C)n1c(=O)n(C2CCNCC2)c(=O)c2c1ncn2C
InChIInChI=1S/C15H23N5O2/c1-4-10(2)19-13-12(18(3)9-17-13)14(21)20(15(19)22)11-5-7-16-8-6-11/h9-11,16H,4-8H2,1-3H3
InChIKeyVJPWNHSDXUAVKP-UHFFFAOYSA-N
XLogP0.79
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-ethyl-7-methyl-1-pyrrolidin-3-ylpurine-2,6-dione
CID 82466211
3-butan-2-yl-7-methyl-1-(pyrrolidin-2-ylmethyl)purine-2,6-dione
CID 82466380
3,7-diethyl-1-pyrrolidin-3-ylpurine-2,6-dione
CID 82466531
7-(1-aminopropan-2-yl)-3-cyclohexyl-1-methylpurine-2,6-dione
CID 82465577
1,3,7-trimethylpurine-2,6-dione
CID 131953138
1,3-dimethyl-7-piperidin-4-yl-8-propan-2-ylpurine-2,6-dione
CID 82465740
7-benzyl-3-butan-2-yl-1-methylpurine-2,6-dione
CID 11544137
8-(methoxymethyl)-3,7-dimethyl-1-piperidin-4-ylpurine-2,6-dione
CID 82466184
iron;1,3,7-trimethylpurine-2,6-dione
CID 158445461
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methyl-N-pyrrolidin-3-ylacetamide
CID 119550051
1,7-dimethyl-3-(oxiran-2-yl)purine-2,6-dione
CID 91513962
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methyl-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119550050

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-7-methyl-1-piperidin-4-ylpurine-2,6-dione?
The IUPAC name of 3-butan-2-yl-7-methyl-1-piperidin-4-ylpurine-2,6-dione (CID 82466382) is 3-butan-2-yl-7-methyl-1-piperidin-4-ylpurine-2,6-dione.
What is the SMILES notation for 3-butan-2-yl-7-methyl-1-piperidin-4-ylpurine-2,6-dione?
The canonical SMILES for 3-butan-2-yl-7-methyl-1-piperidin-4-ylpurine-2,6-dione is CCC(C)n1c(=O)n(C2CCNCC2)c(=O)c2c1ncn2C.
What is the InChIKey of 3-butan-2-yl-7-methyl-1-piperidin-4-ylpurine-2,6-dione?
The InChIKey is VJPWNHSDXUAVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O2/c1-4-10(2)19-13-12(18(3)9-17-13)14(21)20(15(19)22)11-5-7-16-8-6-11/h9-11,16H,4-8H2,1-3H3.
What are the key properties of 3-butan-2-yl-7-methyl-1-piperidin-4-ylpurine-2,6-dione?
3-butan-2-yl-7-methyl-1-piperidin-4-ylpurine-2,6-dione has a molecular weight of 305.38 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-7-methyl-1-piperidin-4-ylpurine-2,6-dione is sourced from PubChem (CID 82466382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).