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

C19H23BrN6O2 — CID 3164302

IUPAC7-[(4-bromophenyl)methyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione
SMILESCCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C19H23BrN6O2/c1-3-24-8-10-25(11-9-24)18-21-16-15(17(27)22-19(28)23(16)2)26(18)12-13-4-6-14(20)7-5-13/h4-7H,3,8-12H2,1-2H3,(H,22,27,28)
InChIKeyCXQIGSXJHOOMHL-UHFFFAOYSA-N
MW447.34 g/mol
LogP1.38
Rot. Bonds4

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

7-[(4-bromophenyl)methyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione (PubChem CID 3164302) has the molecular formula C19H23BrN6O2 and a molecular weight of 447.34 g/mol. Its IUPAC name is 7-[(4-bromophenyl)methyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-bromophenyl)methyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione
PubChem CID3164302
Molecular FormulaC19H23BrN6O2
Molecular Weight447.34 g/mol
Exact Mass446.11
IUPAC Name7-[(4-bromophenyl)methyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione
SMILESCCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C19H23BrN6O2/c1-3-24-8-10-25(11-9-24)18-21-16-15(17(27)22-19(28)23(16)2)26(18)12-13-4-6-14(20)7-5-13/h4-7H,3,8-12H2,1-2H3,(H,22,27,28)
InChIKeyCXQIGSXJHOOMHL-UHFFFAOYSA-N
XLogP1.38
TPSA79.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.34
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
7-[2-(4-bromophenyl)-2-oxoethyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione
CID 91901313
7-[(4-bromophenyl)methyl]-8-(4-butanoylpiperazin-1-yl)-3-methylpurine-2,6-dione
CID 66491701
7-ethyl-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione
CID 16812237
7-[(4-chlorophenyl)methyl]-3-methyl-8-(4-pentylpiperazin-1-yl)purine-2,6-dione
CID 16624023
8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-propylpurine-2,6-dione
CID 6485071
7-[(4-fluorophenyl)methyl]-3-methyl-8-[4-(2-methylpropyl)piperazin-1-yl]purine-2,6-dione
CID 4970062
7-[(4-fluorophenyl)methyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 699814
8-(4-ethylpiperazin-1-yl)-7-heptyl-3-methylpurine-2,6-dione
CID 3795266
8-(azepan-1-yl)-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 1050339
7-[(4-fluorophenyl)methyl]-3-methyl-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 44898695

Frequently Asked Questions

What is the IUPAC name of 7-[(4-bromophenyl)methyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(4-bromophenyl)methyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione (CID 3164302) is 7-[(4-bromophenyl)methyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(4-bromophenyl)methyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(4-bromophenyl)methyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione is CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Br)cc2)CC1.
What is the InChIKey of 7-[(4-bromophenyl)methyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione?
The InChIKey is CXQIGSXJHOOMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN6O2/c1-3-24-8-10-25(11-9-24)18-21-16-15(17(27)22-19(28)23(16)2)26(18)12-13-4-6-14(20)7-5-13/h4-7H,3,8-12H2,1-2H3,(H,22,27,28).
What are the key properties of 7-[(4-bromophenyl)methyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione?
7-[(4-bromophenyl)methyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione has a molecular weight of 447.34 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-bromophenyl)methyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 3164302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).