8-(3-aminopiperidin-1-yl)-3-(2-ethoxyethyl)-1-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione

C20H32N6O3 — CID 57499202

IUPAC8-(3-aminopiperidin-1-yl)-3-(2-ethoxyethyl)-1-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
SMILESCCOCCn1c(=O)n(C)c(=O)c2c1nc(N1CCCC(N)C1)n2CC=C(C)C
InChIInChI=1S/C20H32N6O3/c1-5-29-12-11-26-17-16(18(27)23(4)20(26)28)25(10-8-14(2)3)19(22-17)24-9-6-7-15(21)13-24/h8,15H,5-7,9-13,21H2,1-4H3
InChIKeyCBNIFYNAWVTHME-UHFFFAOYSA-N
MW404.52 g/mol
LogP0.83
Rot. Bonds7

About 8-(3-aminopiperidin-1-yl)-3-(2-ethoxyethyl)-1-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione

8-(3-aminopiperidin-1-yl)-3-(2-ethoxyethyl)-1-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione (PubChem CID 57499202) has the molecular formula C20H32N6O3 and a molecular weight of 404.52 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-3-(2-ethoxyethyl)-1-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(3-aminopiperidin-1-yl)-3-(2-ethoxyethyl)-1-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
PubChem CID57499202
Molecular FormulaC20H32N6O3
Molecular Weight404.52 g/mol
Exact Mass404.25
IUPAC Name8-(3-aminopiperidin-1-yl)-3-(2-ethoxyethyl)-1-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
SMILESCCOCCn1c(=O)n(C)c(=O)c2c1nc(N1CCCC(N)C1)n2CC=C(C)C
InChIInChI=1S/C20H32N6O3/c1-5-29-12-11-26-17-16(18(27)23(4)20(26)28)25(10-8-14(2)3)19(22-17)24-9-6-7-15(21)13-24/h8,15H,5-7,9-13,21H2,1-4H3
InChIKeyCBNIFYNAWVTHME-UHFFFAOYSA-N
XLogP0.83
TPSA100.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 8-(3-aminopiperidin-1-yl)-3-(2-ethoxyethyl)-1-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione with MolForge

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Related Compounds

8-(3-aminopiperidin-1-yl)-3-[2-(diethylamino)ethyl]-1-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499203
2-[8-(3-aminopiperidin-1-yl)-1-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-3-yl]acetamide
CID 57499225
8-(3-aminopiperidin-1-yl)-1-methyl-7-(3-methylbut-2-enyl)-3-prop-1-enylpurine-2,6-dione
CID 175372915
8-(3-aminopiperidin-1-yl)-1-butyl-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57498929
8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-prop-2-ynylpurine-2,6-dione
CID 57498933
8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-(phenylsulfanylmethyl)purine-2,6-dione
CID 57499056
8-(3-aminopiperidin-1-yl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499054
1-[2-(4-aminophenyl)ethyl]-8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499355
8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-(1,2-oxazol-3-ylmethyl)purine-2,6-dione
CID 57499128
8-(3-aminopiperidin-1-yl)-1-[2-(3,5-difluorophenyl)ethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499052
8-(3-aminopiperidin-1-yl)-1-[2-(2,6-dimethoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione;hydrochloride
CID 66754097
8-(3-aminopiperidin-1-yl)-7-hex-2-enyl-1,3-dimethylpurine-2,6-dione
CID 66724021

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopiperidin-1-yl)-3-(2-ethoxyethyl)-1-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione?
The IUPAC name of 8-(3-aminopiperidin-1-yl)-3-(2-ethoxyethyl)-1-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione (CID 57499202) is 8-(3-aminopiperidin-1-yl)-3-(2-ethoxyethyl)-1-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione.
What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-3-(2-ethoxyethyl)-1-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione?
The canonical SMILES for 8-(3-aminopiperidin-1-yl)-3-(2-ethoxyethyl)-1-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione is CCOCCn1c(=O)n(C)c(=O)c2c1nc(N1CCCC(N)C1)n2CC=C(C)C.
What is the InChIKey of 8-(3-aminopiperidin-1-yl)-3-(2-ethoxyethyl)-1-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione?
The InChIKey is CBNIFYNAWVTHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O3/c1-5-29-12-11-26-17-16(18(27)23(4)20(26)28)25(10-8-14(2)3)19(22-17)24-9-6-7-15(21)13-24/h8,15H,5-7,9-13,21H2,1-4H3.
What are the key properties of 8-(3-aminopiperidin-1-yl)-3-(2-ethoxyethyl)-1-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione?
8-(3-aminopiperidin-1-yl)-3-(2-ethoxyethyl)-1-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione has a molecular weight of 404.52 g/mol, XLogP of 0.83, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminopiperidin-1-yl)-3-(2-ethoxyethyl)-1-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione is sourced from PubChem (CID 57499202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).