7-benzyl-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione

C19H23N5O2 — CID 1089313

IUPAC7-benzyl-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
SMILESCC1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)CC1
InChIInChI=1S/C19H23N5O2/c1-13-8-10-23(11-9-13)18-20-16-15(17(25)21-19(26)22(16)2)24(18)12-14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3,(H,21,25,26)
InChIKeyFGGHRIPENMFTQC-UHFFFAOYSA-N
MW353.43 g/mol
LogP1.71
Rot. Bonds3

About 7-benzyl-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione

7-benzyl-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione (PubChem CID 1089313) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is 7-benzyl-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
PubChem CID1089313
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC Name7-benzyl-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
SMILESCC1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)CC1
InChIInChI=1S/C19H23N5O2/c1-13-8-10-23(11-9-13)18-20-16-15(17(25)21-19(26)22(16)2)24(18)12-14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3,(H,21,25,26)
InChIKeyFGGHRIPENMFTQC-UHFFFAOYSA-N
XLogP1.71
TPSA75.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-benzyl-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 679995
7-benzyl-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 6958477
3-methyl-8-(4-methylpiperidin-1-yl)-7-propylpurine-2,6-dione
CID 16812242
8-(4-benzylpiperazin-1-yl)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione
CID 3161983
7-[(4-fluorophenyl)methyl]-3-methyl-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 44898695
7-[(4-fluorophenyl)methyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 699814
3-methyl-7-(2-phenylethyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 16810675
8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 1394969
8-(azepan-1-yl)-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 1050339
7-[(2S)-2,3-dihydroxypropyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 40692587
3-methyl-8-(4-methylpiperidin-1-yl)-7-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]purine-2,6-dione
CID 5028441
7-[(4-fluorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 7011422

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione?
The IUPAC name of 7-benzyl-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione (CID 1089313) is 7-benzyl-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione.
What is the SMILES notation for 7-benzyl-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione?
The canonical SMILES for 7-benzyl-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione is CC1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)CC1.
What is the InChIKey of 7-benzyl-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione?
The InChIKey is FGGHRIPENMFTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-13-8-10-23(11-9-13)18-20-16-15(17(25)21-19(26)22(16)2)24(18)12-14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3,(H,21,25,26).
What are the key properties of 7-benzyl-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione?
7-benzyl-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione has a molecular weight of 353.43 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione is sourced from PubChem (CID 1089313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).