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

C21H27N5O2 — CID 3156042

IUPAC3-methyl-8-(3-methylpiperidin-1-yl)-7-(3-phenylpropyl)purine-2,6-dione
SMILESCC1CCCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCc2ccccc2)C1
InChIInChI=1S/C21H27N5O2/c1-15-8-6-12-25(14-15)20-22-18-17(19(27)23-21(28)24(18)2)26(20)13-7-11-16-9-4-3-5-10-16/h3-5,9-10,15H,6-8,11-14H2,1-2H3,(H,23,27,28)
InChIKeyITWKHPSSGQHEOP-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.29
Rot. Bonds5

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

3-methyl-8-(3-methylpiperidin-1-yl)-7-(3-phenylpropyl)purine-2,6-dione (PubChem CID 3156042) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 3-methyl-8-(3-methylpiperidin-1-yl)-7-(3-phenylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-(3-methylpiperidin-1-yl)-7-(3-phenylpropyl)purine-2,6-dione
PubChem CID3156042
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name3-methyl-8-(3-methylpiperidin-1-yl)-7-(3-phenylpropyl)purine-2,6-dione
SMILESCC1CCCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCc2ccccc2)C1
InChIInChI=1S/C21H27N5O2/c1-15-8-6-12-25(14-15)20-22-18-17(19(27)23-21(28)24(18)2)26(20)13-7-11-16-9-4-3-5-10-16/h3-5,9-10,15H,6-8,11-14H2,1-2H3,(H,23,27,28)
InChIKeyITWKHPSSGQHEOP-UHFFFAOYSA-N
XLogP2.29
TPSA75.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-(3-methylpiperidin-1-yl)-7-(3-phenylpropyl)purine-2,6-dione?
The IUPAC name of 3-methyl-8-(3-methylpiperidin-1-yl)-7-(3-phenylpropyl)purine-2,6-dione (CID 3156042) is 3-methyl-8-(3-methylpiperidin-1-yl)-7-(3-phenylpropyl)purine-2,6-dione.
What is the SMILES notation for 3-methyl-8-(3-methylpiperidin-1-yl)-7-(3-phenylpropyl)purine-2,6-dione?
The canonical SMILES for 3-methyl-8-(3-methylpiperidin-1-yl)-7-(3-phenylpropyl)purine-2,6-dione is CC1CCCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCc2ccccc2)C1.
What is the InChIKey of 3-methyl-8-(3-methylpiperidin-1-yl)-7-(3-phenylpropyl)purine-2,6-dione?
The InChIKey is ITWKHPSSGQHEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-15-8-6-12-25(14-15)20-22-18-17(19(27)23-21(28)24(18)2)26(20)13-7-11-16-9-4-3-5-10-16/h3-5,9-10,15H,6-8,11-14H2,1-2H3,(H,23,27,28).
What are the key properties of 3-methyl-8-(3-methylpiperidin-1-yl)-7-(3-phenylpropyl)purine-2,6-dione?
3-methyl-8-(3-methylpiperidin-1-yl)-7-(3-phenylpropyl)purine-2,6-dione has a molecular weight of 381.48 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-(3-methylpiperidin-1-yl)-7-(3-phenylpropyl)purine-2,6-dione is sourced from PubChem (CID 3156042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).