7-benzyl-1,3-dimethyl-8-[3-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione

C26H30N6O2 — CID 23083673

IUPAC7-benzyl-1,3-dimethyl-8-[3-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCNC(CCc4ccccc4)C3)n2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C26H30N6O2/c1-29-23-22(24(33)30(2)26(29)34)32(17-20-11-7-4-8-12-20)25(28-23)31-16-15-27-21(18-31)14-13-19-9-5-3-6-10-19/h3-12,21,27H,13-18H2,1-2H3
InChIKeyXWJPFOQAUBQIPS-UHFFFAOYSA-N
MW458.57 g/mol
LogP1.89
Rot. Bonds6

About 7-benzyl-1,3-dimethyl-8-[3-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione

7-benzyl-1,3-dimethyl-8-[3-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione (PubChem CID 23083673) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 7-benzyl-1,3-dimethyl-8-[3-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-1,3-dimethyl-8-[3-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
PubChem CID23083673
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC Name7-benzyl-1,3-dimethyl-8-[3-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCNC(CCc4ccccc4)C3)n2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C26H30N6O2/c1-29-23-22(24(33)30(2)26(29)34)32(17-20-11-7-4-8-12-20)25(28-23)31-16-15-27-21(18-31)14-13-19-9-5-3-6-10-19/h3-12,21,27H,13-18H2,1-2H3
InChIKeyXWJPFOQAUBQIPS-UHFFFAOYSA-N
XLogP1.89
TPSA77.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-benzyl-1,3-dimethyl-8-[3-(2-phenylethyl)piperazin-1-yl]purine-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-8-[3-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-dimethylpurine-2,6-dione
CID 23083655
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
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
1,3-dimethyl-7-(2-phenylethyl)-8-pyrrolidin-1-ylpurine-2,6-dione
CID 981029
4-[(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzoic acid
CID 142105313
tert-butyl N-[1-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)pyrrolidin-3-yl]carbamate
CID 69136344
8-(4-benzylpiperazin-1-yl)-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 22310557
8-(3-aminoazepan-1-yl)-7-benzyl-1,3-dimethylpurine-2,6-dione;8-[(3S)-3-aminopyrrolidin-1-yl]-7-[(2-iodophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 157165885

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-1,3-dimethyl-8-[3-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione?
The IUPAC name of 7-benzyl-1,3-dimethyl-8-[3-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione (CID 23083673) is 7-benzyl-1,3-dimethyl-8-[3-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione.
What is the SMILES notation for 7-benzyl-1,3-dimethyl-8-[3-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione?
The canonical SMILES for 7-benzyl-1,3-dimethyl-8-[3-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione is Cn1c(=O)c2c(nc(N3CCNC(CCc4ccccc4)C3)n2Cc2ccccc2)n(C)c1=O.
What is the InChIKey of 7-benzyl-1,3-dimethyl-8-[3-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione?
The InChIKey is XWJPFOQAUBQIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-29-23-22(24(33)30(2)26(29)34)32(17-20-11-7-4-8-12-20)25(28-23)31-16-15-27-21(18-31)14-13-19-9-5-3-6-10-19/h3-12,21,27H,13-18H2,1-2H3.
What are the key properties of 7-benzyl-1,3-dimethyl-8-[3-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione?
7-benzyl-1,3-dimethyl-8-[3-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione has a molecular weight of 458.57 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-1,3-dimethyl-8-[3-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione is sourced from PubChem (CID 23083673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).