3-methyl-7-(naphthalen-1-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione

C21H22N6O2 — CID 652803

IUPAC3-methyl-7-(naphthalen-1-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCNCC1)n2Cc1cccc2ccccc12
InChIInChI=1S/C21H22N6O2/c1-25-18-17(19(28)24-21(25)29)27(20(23-18)26-11-9-22-10-12-26)13-15-7-4-6-14-5-2-3-8-16(14)15/h2-8,22H,9-13H2,1H3,(H,24,28,29)
InChIKeyFMRFOEJOCKHLKH-UHFFFAOYSA-N
MW390.45 g/mol
LogP1.03
Rot. Bonds3

About 3-methyl-7-(naphthalen-1-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione

3-methyl-7-(naphthalen-1-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione (PubChem CID 652803) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 3-methyl-7-(naphthalen-1-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-(naphthalen-1-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione
PubChem CID652803
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name3-methyl-7-(naphthalen-1-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCNCC1)n2Cc1cccc2ccccc12
InChIInChI=1S/C21H22N6O2/c1-25-18-17(19(28)24-21(25)29)27(20(23-18)26-11-9-22-10-12-26)13-15-7-4-6-14-5-2-3-8-16(14)15/h2-8,22H,9-13H2,1H3,(H,24,28,29)
InChIKeyFMRFOEJOCKHLKH-UHFFFAOYSA-N
XLogP1.03
TPSA87.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(naphthalen-1-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione?
The IUPAC name of 3-methyl-7-(naphthalen-1-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione (CID 652803) is 3-methyl-7-(naphthalen-1-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione.
What is the SMILES notation for 3-methyl-7-(naphthalen-1-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione?
The canonical SMILES for 3-methyl-7-(naphthalen-1-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N1CCNCC1)n2Cc1cccc2ccccc12.
What is the InChIKey of 3-methyl-7-(naphthalen-1-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione?
The InChIKey is FMRFOEJOCKHLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-25-18-17(19(28)24-21(25)29)27(20(23-18)26-11-9-22-10-12-26)13-15-7-4-6-14-5-2-3-8-16(14)15/h2-8,22H,9-13H2,1H3,(H,24,28,29).
What are the key properties of 3-methyl-7-(naphthalen-1-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione?
3-methyl-7-(naphthalen-1-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione has a molecular weight of 390.45 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(naphthalen-1-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione is sourced from PubChem (CID 652803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).