7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)-9H-purin-7-ium-2,6-dione

C20H25BrN5O2+ — CID 3365695

IUPAC7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)-9H-purin-7-ium-2,6-dione
SMILESCC1CCN(c2[nH]c3c(c(=O)n(C)c(=O)n3C)[n+]2Cc2cccc(Br)c2)CC1
InChIInChI=1S/C20H24BrN5O2/c1-13-7-9-25(10-8-13)19-22-17-16(18(27)24(3)20(28)23(17)2)26(19)12-14-5-4-6-15(21)11-14/h4-6,11,13H,7-10,12H2,1-3H3/p+1
InChIKeyFMKPHOXKODXVQN-UHFFFAOYSA-O
MW447.36 g/mol
LogP1.90
Rot. Bonds3

About 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)-9H-purin-7-ium-2,6-dione

7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)-9H-purin-7-ium-2,6-dione (PubChem CID 3365695) has the molecular formula C20H25BrN5O2+ and a molecular weight of 447.36 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)-9H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)-9H-purin-7-ium-2,6-dione
PubChem CID3365695
Molecular FormulaC20H25BrN5O2+
Molecular Weight447.36 g/mol
Exact Mass446.12
IUPAC Name7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)-9H-purin-7-ium-2,6-dione
SMILESCC1CCN(c2[nH]c3c(c(=O)n(C)c(=O)n3C)[n+]2Cc2cccc(Br)c2)CC1
InChIInChI=1S/C20H24BrN5O2/c1-13-7-9-25(10-8-13)19-22-17-16(18(27)24(3)20(28)23(17)2)26(19)12-14-5-4-6-15(21)11-14/h4-6,11,13H,7-10,12H2,1-3H3/p+1
InChIKeyFMKPHOXKODXVQN-UHFFFAOYSA-O
XLogP1.90
TPSA66.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)-9H-purin-7-ium-2,6-dione with MolForge

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Related Compounds

7-benzyl-1,3-dimethyl-8-piperazin-1-yl-9H-purin-7-ium-2,6-dione
CID 4747357
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione
CID 1105416
2-(3-bromophenyl)-N-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]acetamide
CID 113039248
N-[2-(3-bromophenyl)ethyl]-4-methylpiperidine-1-carboxamide
CID 108901581
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-7-(naphthalen-2-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione
CID 158884106
1-[(3-bromophenyl)methyl]-4-methylcyclohexan-1-amine
CID 60799051
8-[3-(3-bromophenyl)propyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione
CID 155558312
1-[3-(3-bromophenyl)propanoyl]-4-methylpiperidine-2-carboxylic acid
CID 114421829
7-[(3-bromophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 6958478
1-[(3-bromophenyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 59017825
7-benzyl-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 1089313
3-(azepan-1-yl)-1-[(3-bromophenyl)methyl]-4-methylpyrazolo[4,3-d]pyrimidine-5,7-dione
CID 23822744

Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)-9H-purin-7-ium-2,6-dione?
The IUPAC name of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)-9H-purin-7-ium-2,6-dione (CID 3365695) is 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)-9H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)-9H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)-9H-purin-7-ium-2,6-dione is CC1CCN(c2[nH]c3c(c(=O)n(C)c(=O)n3C)[n+]2Cc2cccc(Br)c2)CC1.
What is the InChIKey of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)-9H-purin-7-ium-2,6-dione?
The InChIKey is FMKPHOXKODXVQN-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24BrN5O2/c1-13-7-9-25(10-8-13)19-22-17-16(18(27)24(3)20(28)23(17)2)26(19)12-14-5-4-6-15(21)11-14/h4-6,11,13H,7-10,12H2,1-3H3/p+1.
What are the key properties of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)-9H-purin-7-ium-2,6-dione?
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)-9H-purin-7-ium-2,6-dione has a molecular weight of 447.36 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)-9H-purin-7-ium-2,6-dione is sourced from PubChem (CID 3365695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).