3-methyl-7-[(3-methylphenyl)methyl]-8-(2-piperidin-1-ylethylsulfanyl)-4,5-dihydropurine-2,6-dione

C21H29N5O2S — CID 78212873

IUPAC3-methyl-7-[(3-methylphenyl)methyl]-8-(2-piperidin-1-ylethylsulfanyl)-4,5-dihydropurine-2,6-dione
SMILESCc1cccc(CN2C(SCCN3CCCCC3)=NC3C2C(=O)NC(=O)N3C)c1
InChIInChI=1S/C21H29N5O2S/c1-15-7-6-8-16(13-15)14-26-17-18(24(2)20(28)23-19(17)27)22-21(26)29-12-11-25-9-4-3-5-10-25/h6-8,13,17-18H,3-5,9-12,14H2,1-2H3,(H,23,27,28)
InChIKeyYRSADHKJTVVBOQ-UHFFFAOYSA-N
MW415.56 g/mol
LogP2.26
Rot. Bonds5

About 3-methyl-7-[(3-methylphenyl)methyl]-8-(2-piperidin-1-ylethylsulfanyl)-4,5-dihydropurine-2,6-dione

3-methyl-7-[(3-methylphenyl)methyl]-8-(2-piperidin-1-ylethylsulfanyl)-4,5-dihydropurine-2,6-dione (PubChem CID 78212873) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is 3-methyl-7-[(3-methylphenyl)methyl]-8-(2-piperidin-1-ylethylsulfanyl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-[(3-methylphenyl)methyl]-8-(2-piperidin-1-ylethylsulfanyl)-4,5-dihydropurine-2,6-dione
PubChem CID78212873
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC Name3-methyl-7-[(3-methylphenyl)methyl]-8-(2-piperidin-1-ylethylsulfanyl)-4,5-dihydropurine-2,6-dione
SMILESCc1cccc(CN2C(SCCN3CCCCC3)=NC3C2C(=O)NC(=O)N3C)c1
InChIInChI=1S/C21H29N5O2S/c1-15-7-6-8-16(13-15)14-26-17-18(24(2)20(28)23-19(17)27)22-21(26)29-12-11-25-9-4-3-5-10-25/h6-8,13,17-18H,3-5,9-12,14H2,1-2H3,(H,23,27,28)
InChIKeyYRSADHKJTVVBOQ-UHFFFAOYSA-N
XLogP2.26
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-methyl-7-[(3-methylphenyl)methyl]-8-(2-piperidin-1-ylethylsulfanyl)-4,5-dihydropurine-2,6-dione with MolForge

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Related Compounds

8-butylsulfanyl-3-methyl-7-[(3-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione
CID 78303761
7-(2-methoxyethyl)-3-methyl-8-(2-piperidin-1-ylethylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 78296134
2-[4-[3-methyl-7-[(3-methylphenyl)methyl]-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetamide
CID 74691469
7-benzyl-3-methyl-8-prop-2-enylsulfanyl-4,5-dihydropurine-2,6-dione
CID 78295994
3-methyl-8-(2-phenylethylsulfanyl)-7-propyl-4,5-dihydropurine-2,6-dione
CID 78201812
8-(2-chloroethylsulfanyl)-7-[(2-chlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78303549
7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione
CID 78214777
7-[(2-chlorophenyl)methyl]-8-(2-methoxyethylsulfanyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 78333165
3-methyl-8-[(4-methylphenyl)methylsulfanyl]-7-propyl-4,5-dihydropurine-2,6-dione
CID 78203711
7-[(4-chlorophenyl)methyl]-3-methyl-8-prop-2-enylsulfanyl-4,5-dihydropurine-2,6-dione
CID 78303522
7-[(4-chlorophenyl)methyl]-3-methyl-8-(4-methylphenyl)sulfanyl-4,5-dihydropurine-2,6-dione
CID 78379453
3-methyl-8-[(4-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78212935

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[(3-methylphenyl)methyl]-8-(2-piperidin-1-ylethylsulfanyl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 3-methyl-7-[(3-methylphenyl)methyl]-8-(2-piperidin-1-ylethylsulfanyl)-4,5-dihydropurine-2,6-dione (CID 78212873) is 3-methyl-7-[(3-methylphenyl)methyl]-8-(2-piperidin-1-ylethylsulfanyl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 3-methyl-7-[(3-methylphenyl)methyl]-8-(2-piperidin-1-ylethylsulfanyl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 3-methyl-7-[(3-methylphenyl)methyl]-8-(2-piperidin-1-ylethylsulfanyl)-4,5-dihydropurine-2,6-dione is Cc1cccc(CN2C(SCCN3CCCCC3)=NC3C2C(=O)NC(=O)N3C)c1.
What is the InChIKey of 3-methyl-7-[(3-methylphenyl)methyl]-8-(2-piperidin-1-ylethylsulfanyl)-4,5-dihydropurine-2,6-dione?
The InChIKey is YRSADHKJTVVBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-15-7-6-8-16(13-15)14-26-17-18(24(2)20(28)23-19(17)27)22-21(26)29-12-11-25-9-4-3-5-10-25/h6-8,13,17-18H,3-5,9-12,14H2,1-2H3,(H,23,27,28).
What are the key properties of 3-methyl-7-[(3-methylphenyl)methyl]-8-(2-piperidin-1-ylethylsulfanyl)-4,5-dihydropurine-2,6-dione?
3-methyl-7-[(3-methylphenyl)methyl]-8-(2-piperidin-1-ylethylsulfanyl)-4,5-dihydropurine-2,6-dione has a molecular weight of 415.56 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[(3-methylphenyl)methyl]-8-(2-piperidin-1-ylethylsulfanyl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78212873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).