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

C20H32N6O2 — CID 57498929

IUPAC8-(3-aminopiperidin-1-yl)-1-butyl-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
SMILESCCCCn1c(=O)c2c(nc(N3CCCC(N)C3)n2CC=C(C)C)n(C)c1=O
InChIInChI=1S/C20H32N6O2/c1-5-6-11-26-18(27)16-17(23(4)20(26)28)22-19(25(16)12-9-14(2)3)24-10-7-8-15(21)13-24/h9,15H,5-8,10-13,21H2,1-4H3
InChIKeyMMVNLEBXYUROPT-UHFFFAOYSA-N
MW388.52 g/mol
LogP1.59
Rot. Bonds6

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

8-(3-aminopiperidin-1-yl)-1-butyl-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione (PubChem CID 57498929) has the molecular formula C20H32N6O2 and a molecular weight of 388.52 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-1-butyl-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(3-aminopiperidin-1-yl)-1-butyl-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
PubChem CID57498929
Molecular FormulaC20H32N6O2
Molecular Weight388.52 g/mol
Exact Mass388.26
IUPAC Name8-(3-aminopiperidin-1-yl)-1-butyl-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
SMILESCCCCn1c(=O)c2c(nc(N3CCCC(N)C3)n2CC=C(C)C)n(C)c1=O
InChIInChI=1S/C20H32N6O2/c1-5-6-11-26-18(27)16-17(23(4)20(26)28)22-19(25(16)12-9-14(2)3)24-10-7-8-15(21)13-24/h9,15H,5-8,10-13,21H2,1-4H3
InChIKeyMMVNLEBXYUROPT-UHFFFAOYSA-N
XLogP1.59
TPSA91.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-prop-2-ynylpurine-2,6-dione
CID 57498933
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)-1-[2-(3,5-difluorophenyl)ethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499052
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)-3-methyl-7-(3-methylbut-2-enyl)-1-(1,2-oxazol-3-ylmethyl)purine-2,6-dione
CID 57499128
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)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-(2-methylphenyl)-2-oxoethyl]purine-2,6-dione
CID 57499407
8-(3-aminopiperidin-1-yl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499054
8-(3-aminopiperidin-1-yl)-3-[2-(diethylamino)ethyl]-1-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499203
8-(3-aminopiperidin-1-yl)-3-(2-ethoxyethyl)-1-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499202
8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-(2-nitrophenyl)ethyl]purine-2,6-dione
CID 57499051
8-(3-aminopiperidin-1-yl)-1-methyl-7-(3-methylbut-2-enyl)-3-prop-1-enylpurine-2,6-dione
CID 175372915

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopiperidin-1-yl)-1-butyl-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione?
The IUPAC name of 8-(3-aminopiperidin-1-yl)-1-butyl-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione (CID 57498929) is 8-(3-aminopiperidin-1-yl)-1-butyl-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione.
What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-1-butyl-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione?
The canonical SMILES for 8-(3-aminopiperidin-1-yl)-1-butyl-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione is CCCCn1c(=O)c2c(nc(N3CCCC(N)C3)n2CC=C(C)C)n(C)c1=O.
What is the InChIKey of 8-(3-aminopiperidin-1-yl)-1-butyl-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione?
The InChIKey is MMVNLEBXYUROPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O2/c1-5-6-11-26-18(27)16-17(23(4)20(26)28)22-19(25(16)12-9-14(2)3)24-10-7-8-15(21)13-24/h9,15H,5-8,10-13,21H2,1-4H3.
What are the key properties of 8-(3-aminopiperidin-1-yl)-1-butyl-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione?
8-(3-aminopiperidin-1-yl)-1-butyl-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione has a molecular weight of 388.52 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminopiperidin-1-yl)-1-butyl-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione is sourced from PubChem (CID 57498929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).