3-methyl-7-[(3-methylphenyl)methyl]-8-(2-methylpiperidin-1-yl)purine-2,6-dione

C20H25N5O2 — CID 2987820

IUPAC3-methyl-7-[(3-methylphenyl)methyl]-8-(2-methylpiperidin-1-yl)purine-2,6-dione
SMILESCc1cccc(Cn2c(N3CCCCC3C)nc3c2c(=O)[nH]c(=O)n3C)c1
InChIInChI=1S/C20H25N5O2/c1-13-7-6-9-15(11-13)12-25-16-17(23(3)20(27)22-18(16)26)21-19(25)24-10-5-4-8-14(24)2/h6-7,9,11,14H,4-5,8,10,12H2,1-3H3,(H,22,26,27)
InChIKeyYPZKFRFSXKJAMU-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.16
Rot. Bonds3

About 3-methyl-7-[(3-methylphenyl)methyl]-8-(2-methylpiperidin-1-yl)purine-2,6-dione

3-methyl-7-[(3-methylphenyl)methyl]-8-(2-methylpiperidin-1-yl)purine-2,6-dione (PubChem CID 2987820) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 3-methyl-7-[(3-methylphenyl)methyl]-8-(2-methylpiperidin-1-yl)purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-[(3-methylphenyl)methyl]-8-(2-methylpiperidin-1-yl)purine-2,6-dione
PubChem CID2987820
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name3-methyl-7-[(3-methylphenyl)methyl]-8-(2-methylpiperidin-1-yl)purine-2,6-dione
SMILESCc1cccc(Cn2c(N3CCCCC3C)nc3c2c(=O)[nH]c(=O)n3C)c1
InChIInChI=1S/C20H25N5O2/c1-13-7-6-9-15(11-13)12-25-16-17(23(3)20(27)22-18(16)26)21-19(25)24-10-5-4-8-14(24)2/h6-7,9,11,14H,4-5,8,10,12H2,1-3H3,(H,22,26,27)
InChIKeyYPZKFRFSXKJAMU-UHFFFAOYSA-N
XLogP2.16
TPSA75.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[(3-methylphenyl)methyl]-8-(2-methylpiperidin-1-yl)purine-2,6-dione?
The IUPAC name of 3-methyl-7-[(3-methylphenyl)methyl]-8-(2-methylpiperidin-1-yl)purine-2,6-dione (CID 2987820) is 3-methyl-7-[(3-methylphenyl)methyl]-8-(2-methylpiperidin-1-yl)purine-2,6-dione.
What is the SMILES notation for 3-methyl-7-[(3-methylphenyl)methyl]-8-(2-methylpiperidin-1-yl)purine-2,6-dione?
The canonical SMILES for 3-methyl-7-[(3-methylphenyl)methyl]-8-(2-methylpiperidin-1-yl)purine-2,6-dione is Cc1cccc(Cn2c(N3CCCCC3C)nc3c2c(=O)[nH]c(=O)n3C)c1.
What is the InChIKey of 3-methyl-7-[(3-methylphenyl)methyl]-8-(2-methylpiperidin-1-yl)purine-2,6-dione?
The InChIKey is YPZKFRFSXKJAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-13-7-6-9-15(11-13)12-25-16-17(23(3)20(27)22-18(16)26)21-19(25)24-10-5-4-8-14(24)2/h6-7,9,11,14H,4-5,8,10,12H2,1-3H3,(H,22,26,27).
What are the key properties of 3-methyl-7-[(3-methylphenyl)methyl]-8-(2-methylpiperidin-1-yl)purine-2,6-dione?
3-methyl-7-[(3-methylphenyl)methyl]-8-(2-methylpiperidin-1-yl)purine-2,6-dione has a molecular weight of 367.45 g/mol, XLogP of 2.16, 3 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-methylpiperidin-1-yl)purine-2,6-dione is sourced from PubChem (CID 2987820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).