8-(3-aminopiperidin-1-yl)-7-(2-chlorobut-2-enyl)-1,3-dimethylpurine-2,6-dione

C16H23ClN6O2 — CID 90809123

IUPAC8-(3-aminopiperidin-1-yl)-7-(2-chlorobut-2-enyl)-1,3-dimethylpurine-2,6-dione
SMILESCC=C(Cl)Cn1c(N2CCCC(N)C2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H23ClN6O2/c1-4-10(17)8-23-12-13(20(2)16(25)21(3)14(12)24)19-15(23)22-7-5-6-11(18)9-22/h4,11H,5-9,18H2,1-3H3
InChIKeyZUTOYOKOSDQYBR-UHFFFAOYSA-N
MW366.85 g/mol
LogP0.50
Rot. Bonds3

About 8-(3-aminopiperidin-1-yl)-7-(2-chlorobut-2-enyl)-1,3-dimethylpurine-2,6-dione

8-(3-aminopiperidin-1-yl)-7-(2-chlorobut-2-enyl)-1,3-dimethylpurine-2,6-dione (PubChem CID 90809123) has the molecular formula C16H23ClN6O2 and a molecular weight of 366.85 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-7-(2-chlorobut-2-enyl)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(3-aminopiperidin-1-yl)-7-(2-chlorobut-2-enyl)-1,3-dimethylpurine-2,6-dione
PubChem CID90809123
Molecular FormulaC16H23ClN6O2
Molecular Weight366.85 g/mol
Exact Mass366.16
IUPAC Name8-(3-aminopiperidin-1-yl)-7-(2-chlorobut-2-enyl)-1,3-dimethylpurine-2,6-dione
SMILESCC=C(Cl)Cn1c(N2CCCC(N)C2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H23ClN6O2/c1-4-10(17)8-23-12-13(20(2)16(25)21(3)14(12)24)19-15(23)22-7-5-6-11(18)9-22/h4,11H,5-9,18H2,1-3H3
InChIKeyZUTOYOKOSDQYBR-UHFFFAOYSA-N
XLogP0.50
TPSA91.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-(3-aminopiperidin-1-yl)-7-(2-chlorobut-2-enyl)-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

8-(3-aminopiperidin-1-yl)-1,3-dimethyl-7-pent-2-ynylpurine-2,6-dione
CID 57498953
8-(3-aminopiperidin-1-yl)-7-hex-2-enyl-1,3-dimethylpurine-2,6-dione
CID 66724021
8-(3-aminopiperidin-1-yl)-7-(cyclohexen-1-ylmethyl)-1,3-dimethylpurine-2,6-dione
CID 57499262
8-(3-aminopiperidin-1-yl)-7-[(3,5-difluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 22508570
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)-1,3-dimethyl-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 22508582
8-(3-aminopiperidin-1-yl)-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione
CID 57499233
8-(3-aminopiperidin-1-yl)-1-methyl-7-(3-methylbut-2-enyl)-3-prop-1-enylpurine-2,6-dione
CID 175372915
2-[8-(azepan-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide
CID 16805311
8-(3-aminoazepan-1-yl)-7-benzyl-1,3-dimethylpurine-2,6-dione;8-[(3S)-3-aminopyrrolidin-1-yl]-7-[(2-iodophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 157165885
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

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopiperidin-1-yl)-7-(2-chlorobut-2-enyl)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-(3-aminopiperidin-1-yl)-7-(2-chlorobut-2-enyl)-1,3-dimethylpurine-2,6-dione (CID 90809123) is 8-(3-aminopiperidin-1-yl)-7-(2-chlorobut-2-enyl)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-7-(2-chlorobut-2-enyl)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(3-aminopiperidin-1-yl)-7-(2-chlorobut-2-enyl)-1,3-dimethylpurine-2,6-dione is CC=C(Cl)Cn1c(N2CCCC(N)C2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-(3-aminopiperidin-1-yl)-7-(2-chlorobut-2-enyl)-1,3-dimethylpurine-2,6-dione?
The InChIKey is ZUTOYOKOSDQYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN6O2/c1-4-10(17)8-23-12-13(20(2)16(25)21(3)14(12)24)19-15(23)22-7-5-6-11(18)9-22/h4,11H,5-9,18H2,1-3H3.
What are the key properties of 8-(3-aminopiperidin-1-yl)-7-(2-chlorobut-2-enyl)-1,3-dimethylpurine-2,6-dione?
8-(3-aminopiperidin-1-yl)-7-(2-chlorobut-2-enyl)-1,3-dimethylpurine-2,6-dione has a molecular weight of 366.85 g/mol, XLogP of 0.50, 3 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)-7-(2-chlorobut-2-enyl)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 90809123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).