1,7-dibenzyl-3-methyl-8-piperazin-1-ylpurine-2,6-dione

C24H26N6O2 — CID 1286910

IUPAC1,7-dibenzyl-3-methyl-8-piperazin-1-ylpurine-2,6-dione
SMILESCn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc(N1CCNCC1)n2Cc1ccccc1
InChIInChI=1S/C24H26N6O2/c1-27-21-20(22(31)30(24(27)32)17-19-10-6-3-7-11-19)29(16-18-8-4-2-5-9-18)23(26-21)28-14-12-25-13-15-28/h2-11,25H,12-17H2,1H3
InChIKeyYJVGEBQODAYCPR-UHFFFAOYSA-N
MW430.51 g/mol
LogP1.40
Rot. Bonds5

About 1,7-dibenzyl-3-methyl-8-piperazin-1-ylpurine-2,6-dione

1,7-dibenzyl-3-methyl-8-piperazin-1-ylpurine-2,6-dione (PubChem CID 1286910) has the molecular formula C24H26N6O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is 1,7-dibenzyl-3-methyl-8-piperazin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name1,7-dibenzyl-3-methyl-8-piperazin-1-ylpurine-2,6-dione
PubChem CID1286910
Molecular FormulaC24H26N6O2
Molecular Weight430.51 g/mol
Exact Mass430.21
IUPAC Name1,7-dibenzyl-3-methyl-8-piperazin-1-ylpurine-2,6-dione
SMILESCn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc(N1CCNCC1)n2Cc1ccccc1
InChIInChI=1S/C24H26N6O2/c1-27-21-20(22(31)30(24(27)32)17-19-10-6-3-7-11-19)29(16-18-8-4-2-5-9-18)23(26-21)28-14-12-25-13-15-28/h2-11,25H,12-17H2,1H3
InChIKeyYJVGEBQODAYCPR-UHFFFAOYSA-N
XLogP1.40
TPSA77.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,7-dibenzyl-3-methyl-8-piperazin-1-ylpurine-2,6-dione?
The IUPAC name of 1,7-dibenzyl-3-methyl-8-piperazin-1-ylpurine-2,6-dione (CID 1286910) is 1,7-dibenzyl-3-methyl-8-piperazin-1-ylpurine-2,6-dione.
What is the SMILES notation for 1,7-dibenzyl-3-methyl-8-piperazin-1-ylpurine-2,6-dione?
The canonical SMILES for 1,7-dibenzyl-3-methyl-8-piperazin-1-ylpurine-2,6-dione is Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc(N1CCNCC1)n2Cc1ccccc1.
What is the InChIKey of 1,7-dibenzyl-3-methyl-8-piperazin-1-ylpurine-2,6-dione?
The InChIKey is YJVGEBQODAYCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2/c1-27-21-20(22(31)30(24(27)32)17-19-10-6-3-7-11-19)29(16-18-8-4-2-5-9-18)23(26-21)28-14-12-25-13-15-28/h2-11,25H,12-17H2,1H3.
What are the key properties of 1,7-dibenzyl-3-methyl-8-piperazin-1-ylpurine-2,6-dione?
1,7-dibenzyl-3-methyl-8-piperazin-1-ylpurine-2,6-dione has a molecular weight of 430.51 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dibenzyl-3-methyl-8-piperazin-1-ylpurine-2,6-dione is sourced from PubChem (CID 1286910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).