7-[2-(4-bromophenyl)-2-oxoethyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione

C20H23BrN6O3 — CID 91901313

IUPAC7-[2-(4-bromophenyl)-2-oxoethyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione
SMILESCCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CC(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C20H23BrN6O3/c1-3-25-8-10-26(11-9-25)19-22-17-16(18(29)23-20(30)24(17)2)27(19)12-15(28)13-4-6-14(21)7-5-13/h4-7H,3,8-12H2,1-2H3,(H,23,29,30)
InChIKeyVBQVZVWZYFCRTE-UHFFFAOYSA-N
MW475.35 g/mol
LogP1.21
Rot. Bonds5

About 7-[2-(4-bromophenyl)-2-oxoethyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione

7-[2-(4-bromophenyl)-2-oxoethyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione (PubChem CID 91901313) has the molecular formula C20H23BrN6O3 and a molecular weight of 475.35 g/mol. Its IUPAC name is 7-[2-(4-bromophenyl)-2-oxoethyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-(4-bromophenyl)-2-oxoethyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione
PubChem CID91901313
Molecular FormulaC20H23BrN6O3
Molecular Weight475.35 g/mol
Exact Mass474.10
IUPAC Name7-[2-(4-bromophenyl)-2-oxoethyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione
SMILESCCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CC(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C20H23BrN6O3/c1-3-25-8-10-26(11-9-25)19-22-17-16(18(29)23-20(30)24(17)2)27(19)12-15(28)13-4-6-14(21)7-5-13/h4-7H,3,8-12H2,1-2H3,(H,23,29,30)
InChIKeyVBQVZVWZYFCRTE-UHFFFAOYSA-N
XLogP1.21
TPSA96.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.35
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-[2-(4-bromophenyl)-2-oxoethyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione with MolForge

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Related Compounds

7-[(4-bromophenyl)methyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione
CID 3164302
7-ethyl-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione
CID 16812237
7-[(4-bromophenyl)methyl]-3-methyl-8-(4-pentylpiperazin-1-yl)purine-2,6-dione
CID 16618580
8-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-3-methyl-7-pentylpurine-2,6-dione
CID 16618706
8-(4-ethylpiperazin-1-yl)-7-heptyl-3-methylpurine-2,6-dione
CID 3795266
7-[(4-bromophenyl)methyl]-8-(4-butanoylpiperazin-1-yl)-3-methylpurine-2,6-dione
CID 66491701
3-[8-(4-ethylpiperazin-1-yl)-3-methyl-2,6-dioxopurin-7-yl]propanenitrile
CID 91901153
7-[(2R)-3-(4-bromophenoxy)-2-hydroxypropyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione
CID 987010
8-(4-ethylpiperazin-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione
CID 3159065
3-methyl-7-(2-methylprop-2-enyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 4970126
8-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 18593320
7-[(4-chlorophenyl)methyl]-3-methyl-8-(4-pentylpiperazin-1-yl)purine-2,6-dione
CID 16624023

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-bromophenyl)-2-oxoethyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione?
The IUPAC name of 7-[2-(4-bromophenyl)-2-oxoethyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione (CID 91901313) is 7-[2-(4-bromophenyl)-2-oxoethyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[2-(4-bromophenyl)-2-oxoethyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[2-(4-bromophenyl)-2-oxoethyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione is CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CC(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 7-[2-(4-bromophenyl)-2-oxoethyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione?
The InChIKey is VBQVZVWZYFCRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN6O3/c1-3-25-8-10-26(11-9-25)19-22-17-16(18(29)23-20(30)24(17)2)27(19)12-15(28)13-4-6-14(21)7-5-13/h4-7H,3,8-12H2,1-2H3,(H,23,29,30).
What are the key properties of 7-[2-(4-bromophenyl)-2-oxoethyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione?
7-[2-(4-bromophenyl)-2-oxoethyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione has a molecular weight of 475.35 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-bromophenyl)-2-oxoethyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 91901313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).