3-methyl-7-[(4-methylphenyl)methyl]-8-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]purine-2,6-dione

C29H30N6O2 — CID 16616315

IUPAC3-methyl-7-[(4-methylphenyl)methyl]-8-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]purine-2,6-dione
SMILESCc1ccc(Cn2c(N3CCN(Cc4cccc5ccccc45)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIInChI=1S/C29H30N6O2/c1-20-10-12-21(13-11-20)18-35-25-26(32(2)29(37)31-27(25)36)30-28(35)34-16-14-33(15-17-34)19-23-8-5-7-22-6-3-4-9-24(22)23/h3-13H,14-19H2,1-2H3,(H,31,36,37)
InChIKeyOWTFTEMFTONIBP-UHFFFAOYSA-N
MW494.60 g/mol
LogP3.26
Rot. Bonds5

About 3-methyl-7-[(4-methylphenyl)methyl]-8-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]purine-2,6-dione

3-methyl-7-[(4-methylphenyl)methyl]-8-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]purine-2,6-dione (PubChem CID 16616315) has the molecular formula C29H30N6O2 and a molecular weight of 494.60 g/mol. Its IUPAC name is 3-methyl-7-[(4-methylphenyl)methyl]-8-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-[(4-methylphenyl)methyl]-8-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]purine-2,6-dione
PubChem CID16616315
Molecular FormulaC29H30N6O2
Molecular Weight494.60 g/mol
Exact Mass494.24
IUPAC Name3-methyl-7-[(4-methylphenyl)methyl]-8-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]purine-2,6-dione
SMILESCc1ccc(Cn2c(N3CCN(Cc4cccc5ccccc45)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIInChI=1S/C29H30N6O2/c1-20-10-12-21(13-11-20)18-35-25-26(32(2)29(37)31-27(25)36)30-28(35)34-16-14-33(15-17-34)19-23-8-5-7-22-6-3-4-9-24(22)23/h3-13H,14-19H2,1-2H3,(H,31,36,37)
InChIKeyOWTFTEMFTONIBP-UHFFFAOYSA-N
XLogP3.26
TPSA79.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-methyl-7-[(4-methylphenyl)methyl]-8-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]purine-2,6-dione with MolForge

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Related Compounds

Fenethylline
CID 19527
7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
CID 978607
8-Bromo-3-methyl-7-(1-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 3093800
3-Benzyl-7-ethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3681703
2-({8-[(3R)-3-Aminopiperidin-1-YL]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-YL}methyl)benzonitrile
CID 6914643
Stk237441
CID 2785128
1,3-Dimethyl-8-(methylamino)-7-(3-phenylpropyl)-3,7-dihydro-1H-purine-2,6-dione
CID 783993
7-Benzyl-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 985993
3-Methyl-7-(4-methylbenzyl)-8-(1-piperazinyl)-3,7-dihydro-1H-purine-2,6-dione
CID 1124821
1,3-Dimethyl-8-(4-methyl-piperazin-1-ylmethyl)-7-(3-phenyl-propyl)-3,7-dihydro-purine-2,6-dione
CID 646648
8-[(Benzyl-methyl-amino)-methyl]-1,3-dimethyl-7-propyl-3,7-dihydro-purine-2,6-dione
CID 651947
8-[[Benzyl(methyl)amino]methyl]-1,3-dimethyl-7-pentylpurine-2,6-dione
CID 662859

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[(4-methylphenyl)methyl]-8-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]purine-2,6-dione?
The IUPAC name of 3-methyl-7-[(4-methylphenyl)methyl]-8-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]purine-2,6-dione (CID 16616315) is 3-methyl-7-[(4-methylphenyl)methyl]-8-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]purine-2,6-dione.
What is the SMILES notation for 3-methyl-7-[(4-methylphenyl)methyl]-8-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]purine-2,6-dione?
The canonical SMILES for 3-methyl-7-[(4-methylphenyl)methyl]-8-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]purine-2,6-dione is Cc1ccc(Cn2c(N3CCN(Cc4cccc5ccccc45)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1.
What is the InChIKey of 3-methyl-7-[(4-methylphenyl)methyl]-8-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]purine-2,6-dione?
The InChIKey is OWTFTEMFTONIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O2/c1-20-10-12-21(13-11-20)18-35-25-26(32(2)29(37)31-27(25)36)30-28(35)34-16-14-33(15-17-34)19-23-8-5-7-22-6-3-4-9-24(22)23/h3-13H,14-19H2,1-2H3,(H,31,36,37).
What are the key properties of 3-methyl-7-[(4-methylphenyl)methyl]-8-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]purine-2,6-dione?
3-methyl-7-[(4-methylphenyl)methyl]-8-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]purine-2,6-dione has a molecular weight of 494.60 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[(4-methylphenyl)methyl]-8-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]purine-2,6-dione is sourced from PubChem (CID 16616315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).