7-benzyl-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione

C25H28N6O3 — CID 4908787

IUPAC7-benzyl-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione
SMILESCOc1ccc(N2CCN(Cc3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccccc3)CC2)cc1
InChIInChI=1S/C25H28N6O3/c1-28-23-22(24(32)27-25(28)33)31(16-18-6-4-3-5-7-18)21(26-23)17-29-12-14-30(15-13-29)19-8-10-20(34-2)11-9-19/h3-11H,12-17H2,1-2H3,(H,27,32,33)
InChIKeyOCANQQDOFJVGLM-UHFFFAOYSA-N
MW460.54 g/mol
LogP1.80
Rot. Bonds6

About 7-benzyl-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione

7-benzyl-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione (PubChem CID 4908787) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is 7-benzyl-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione
PubChem CID4908787
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC Name7-benzyl-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione
SMILESCOc1ccc(N2CCN(Cc3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccccc3)CC2)cc1
InChIInChI=1S/C25H28N6O3/c1-28-23-22(24(32)27-25(28)33)31(16-18-6-4-3-5-7-18)21(26-23)17-29-12-14-30(15-13-29)19-8-10-20(34-2)11-9-19/h3-11H,12-17H2,1-2H3,(H,27,32,33)
InChIKeyOCANQQDOFJVGLM-UHFFFAOYSA-N
XLogP1.80
TPSA88.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione?
The IUPAC name of 7-benzyl-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione (CID 4908787) is 7-benzyl-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione is COc1ccc(N2CCN(Cc3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccccc3)CC2)cc1.
What is the InChIKey of 7-benzyl-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione?
The InChIKey is OCANQQDOFJVGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-28-23-22(24(32)27-25(28)33)31(16-18-6-4-3-5-7-18)21(26-23)17-29-12-14-30(15-13-29)19-8-10-20(34-2)11-9-19/h3-11H,12-17H2,1-2H3,(H,27,32,33).
What are the key properties of 7-benzyl-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione?
7-benzyl-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione has a molecular weight of 460.54 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 4908787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).