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

C26H30N6O3 — CID 23083655

IUPAC7-benzyl-8-[3-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1ccc(CC2CN(c3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3ccccc3)CCN2)cc1
InChIInChI=1S/C26H30N6O3/c1-29-23-22(24(33)30(2)26(29)34)32(16-19-7-5-4-6-8-19)25(28-23)31-14-13-27-20(17-31)15-18-9-11-21(35-3)12-10-18/h4-12,20,27H,13-17H2,1-3H3
InChIKeyLLUHUSTYHAMQBA-UHFFFAOYSA-N
MW474.57 g/mol
LogP1.51
Rot. Bonds6

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

7-benzyl-8-[3-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-dimethylpurine-2,6-dione (PubChem CID 23083655) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is 7-benzyl-8-[3-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-[3-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-dimethylpurine-2,6-dione
PubChem CID23083655
Molecular FormulaC26H30N6O3
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC Name7-benzyl-8-[3-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1ccc(CC2CN(c3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3ccccc3)CCN2)cc1
InChIInChI=1S/C26H30N6O3/c1-29-23-22(24(33)30(2)26(29)34)32(16-19-7-5-4-6-8-19)25(28-23)31-14-13-27-20(17-31)15-18-9-11-21(35-3)12-10-18/h4-12,20,27H,13-17H2,1-3H3
InChIKeyLLUHUSTYHAMQBA-UHFFFAOYSA-N
XLogP1.51
TPSA86.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-benzyl-8-[3-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

7-benzyl-8-[(3S)-3-benzylpiperazin-1-yl]-1,3-dimethylpurine-2,6-dione
CID 58890734
7-benzyl-1,3-dimethyl-8-[3-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 23083673
7-benzyl-1,3-dimethyl-8-[(3S)-3-propan-2-ylpiperazin-1-yl]purine-2,6-dione
CID 58890749
7-benzyl-1,3-dimethyl-8-(3-propan-2-ylpiperazin-1-yl)purine-2,6-dione
CID 10157597
7-benzyl-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione
CID 983156
3-benzyl-1-(4-methoxyphenyl)piperazine
CID 54503810
4-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide
CID 17072376
7-benzyl-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 979191
7-benzyl-1,3-dimethyl-8-piperazin-4-ium-1-ylpurine-2,6-dione
CID 4747355
7-benzyl-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 3499276
4-[(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzoic acid
CID 142105313
1-[(4-methoxyphenyl)methyl]-3,7-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 3816623

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-[3-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-benzyl-8-[3-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-dimethylpurine-2,6-dione (CID 23083655) is 7-benzyl-8-[3-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-8-[3-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-8-[3-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-dimethylpurine-2,6-dione is COc1ccc(CC2CN(c3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3ccccc3)CCN2)cc1.
What is the InChIKey of 7-benzyl-8-[3-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is LLUHUSTYHAMQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3/c1-29-23-22(24(33)30(2)26(29)34)32(16-19-7-5-4-6-8-19)25(28-23)31-14-13-27-20(17-31)15-18-9-11-21(35-3)12-10-18/h4-12,20,27H,13-17H2,1-3H3.
What are the key properties of 7-benzyl-8-[3-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-dimethylpurine-2,6-dione?
7-benzyl-8-[3-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 474.57 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-[3-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 23083655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).