7-benzyl-8-(4-benzylpiperazin-1-yl)-3-methylpurine-2,6-dione

C24H26N6O2 — CID 983259

IUPAC7-benzyl-8-(4-benzylpiperazin-1-yl)-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3)CC1)n2Cc1ccccc1
InChIInChI=1S/C24H26N6O2/c1-27-21-20(22(31)26-24(27)32)30(17-19-10-6-3-7-11-19)23(25-21)29-14-12-28(13-15-29)16-18-8-4-2-5-9-18/h2-11H,12-17H2,1H3,(H,26,31,32)
InChIKeyXXVHILYYUKKFFX-UHFFFAOYSA-N
MW430.51 g/mol
LogP1.79
Rot. Bonds5

About 7-benzyl-8-(4-benzylpiperazin-1-yl)-3-methylpurine-2,6-dione

7-benzyl-8-(4-benzylpiperazin-1-yl)-3-methylpurine-2,6-dione (PubChem CID 983259) has the molecular formula C24H26N6O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is 7-benzyl-8-(4-benzylpiperazin-1-yl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-(4-benzylpiperazin-1-yl)-3-methylpurine-2,6-dione
PubChem CID983259
Molecular FormulaC24H26N6O2
Molecular Weight430.51 g/mol
Exact Mass430.21
IUPAC Name7-benzyl-8-(4-benzylpiperazin-1-yl)-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3)CC1)n2Cc1ccccc1
InChIInChI=1S/C24H26N6O2/c1-27-21-20(22(31)26-24(27)32)30(17-19-10-6-3-7-11-19)23(25-21)29-14-12-28(13-15-29)16-18-8-4-2-5-9-18/h2-11H,12-17H2,1H3,(H,26,31,32)
InChIKeyXXVHILYYUKKFFX-UHFFFAOYSA-N
XLogP1.79
TPSA79.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-(4-benzylpiperazin-1-yl)-3-methylpurine-2,6-dione?
The IUPAC name of 7-benzyl-8-(4-benzylpiperazin-1-yl)-3-methylpurine-2,6-dione (CID 983259) is 7-benzyl-8-(4-benzylpiperazin-1-yl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-8-(4-benzylpiperazin-1-yl)-3-methylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-8-(4-benzylpiperazin-1-yl)-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3)CC1)n2Cc1ccccc1.
What is the InChIKey of 7-benzyl-8-(4-benzylpiperazin-1-yl)-3-methylpurine-2,6-dione?
The InChIKey is XXVHILYYUKKFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2/c1-27-21-20(22(31)26-24(27)32)30(17-19-10-6-3-7-11-19)23(25-21)29-14-12-28(13-15-29)16-18-8-4-2-5-9-18/h2-11H,12-17H2,1H3,(H,26,31,32).
What are the key properties of 7-benzyl-8-(4-benzylpiperazin-1-yl)-3-methylpurine-2,6-dione?
7-benzyl-8-(4-benzylpiperazin-1-yl)-3-methylpurine-2,6-dione has a molecular weight of 430.51 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-(4-benzylpiperazin-1-yl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 983259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).