8-(3-aminopiperidin-1-yl)-1-methyl-7-(2-phenylethyl)-3-propylpurine-2,6-dione

C22H30N6O2 — CID 174466994

IUPAC8-(3-aminopiperidin-1-yl)-1-methyl-7-(2-phenylethyl)-3-propylpurine-2,6-dione
SMILESCCCn1c(=O)n(C)c(=O)c2c1nc(N1CCCC(N)C1)n2CCc1ccccc1
InChIInChI=1S/C22H30N6O2/c1-3-12-28-19-18(20(29)25(2)22(28)30)27(14-11-16-8-5-4-6-9-16)21(24-19)26-13-7-10-17(23)15-26/h4-6,8-9,17H,3,7,10-15,23H2,1-2H3
InChIKeyODBRVXZHBKHLCB-UHFFFAOYSA-N
MW410.52 g/mol
LogP1.48
Rot. Bonds6

About 8-(3-aminopiperidin-1-yl)-1-methyl-7-(2-phenylethyl)-3-propylpurine-2,6-dione

8-(3-aminopiperidin-1-yl)-1-methyl-7-(2-phenylethyl)-3-propylpurine-2,6-dione (PubChem CID 174466994) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-1-methyl-7-(2-phenylethyl)-3-propylpurine-2,6-dione.

Molecular Properties

Compound Name8-(3-aminopiperidin-1-yl)-1-methyl-7-(2-phenylethyl)-3-propylpurine-2,6-dione
PubChem CID174466994
Molecular FormulaC22H30N6O2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC Name8-(3-aminopiperidin-1-yl)-1-methyl-7-(2-phenylethyl)-3-propylpurine-2,6-dione
SMILESCCCn1c(=O)n(C)c(=O)c2c1nc(N1CCCC(N)C1)n2CCc1ccccc1
InChIInChI=1S/C22H30N6O2/c1-3-12-28-19-18(20(29)25(2)22(28)30)27(14-11-16-8-5-4-6-9-16)21(24-19)26-13-7-10-17(23)15-26/h4-6,8-9,17H,3,7,10-15,23H2,1-2H3
InChIKeyODBRVXZHBKHLCB-UHFFFAOYSA-N
XLogP1.48
TPSA91.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(1-amino-2-methylpropan-2-yl)-8-(3-aminopiperidin-1-yl)-1-methyl-7-(2-phenylethyl)purine-2,6-dione
CID 174467025
8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione
CID 57498802
2-[8-(3-aminopiperidin-1-yl)-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]acetic acid
CID 57499152
1,3-dimethyl-7-(2-phenylethyl)-8-pyrrolidin-1-ylpurine-2,6-dione
CID 981029
8-[(2S)-2-aminopiperidin-1-yl]-3-(2-hydroxyethyl)-1-methyl-7-(2-phenylethyl)purine-2,6-dione
CID 175241422
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-pent-2-ynylpurine-2,6-dione
CID 57498953
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-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)-7-hex-2-enyl-1,3-dimethylpurine-2,6-dione
CID 66724021
8-(3-aminopiperidin-1-yl)-7-[(3,5-difluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 22508570
8-(3-aminopiperidin-1-yl)-3-[2-(diethylamino)ethyl]-1-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499203

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopiperidin-1-yl)-1-methyl-7-(2-phenylethyl)-3-propylpurine-2,6-dione?
The IUPAC name of 8-(3-aminopiperidin-1-yl)-1-methyl-7-(2-phenylethyl)-3-propylpurine-2,6-dione (CID 174466994) is 8-(3-aminopiperidin-1-yl)-1-methyl-7-(2-phenylethyl)-3-propylpurine-2,6-dione.
What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-1-methyl-7-(2-phenylethyl)-3-propylpurine-2,6-dione?
The canonical SMILES for 8-(3-aminopiperidin-1-yl)-1-methyl-7-(2-phenylethyl)-3-propylpurine-2,6-dione is CCCn1c(=O)n(C)c(=O)c2c1nc(N1CCCC(N)C1)n2CCc1ccccc1.
What is the InChIKey of 8-(3-aminopiperidin-1-yl)-1-methyl-7-(2-phenylethyl)-3-propylpurine-2,6-dione?
The InChIKey is ODBRVXZHBKHLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2/c1-3-12-28-19-18(20(29)25(2)22(28)30)27(14-11-16-8-5-4-6-9-16)21(24-19)26-13-7-10-17(23)15-26/h4-6,8-9,17H,3,7,10-15,23H2,1-2H3.
What are the key properties of 8-(3-aminopiperidin-1-yl)-1-methyl-7-(2-phenylethyl)-3-propylpurine-2,6-dione?
8-(3-aminopiperidin-1-yl)-1-methyl-7-(2-phenylethyl)-3-propylpurine-2,6-dione has a molecular weight of 410.52 g/mol, XLogP of 1.48, 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-methyl-7-(2-phenylethyl)-3-propylpurine-2,6-dione is sourced from PubChem (CID 174466994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).