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

C19H21ClN6O3 — CID 66491438

IUPAC8-(4-acetylpiperazin-1-yl)-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione
SMILESCC(=O)N1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H21ClN6O3/c1-12(27)24-7-9-25(10-8-24)18-21-16-15(17(28)22-19(29)23(16)2)26(18)11-13-3-5-14(20)6-4-13/h3-6H,7-11H2,1-2H3,(H,22,28,29)
InChIKeyWWKUYBYNAIJQFO-UHFFFAOYSA-N
MW416.87 g/mol
LogP0.79
Rot. Bonds3

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

8-(4-acetylpiperazin-1-yl)-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione (PubChem CID 66491438) has the molecular formula C19H21ClN6O3 and a molecular weight of 416.87 g/mol. Its IUPAC name is 8-(4-acetylpiperazin-1-yl)-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-(4-acetylpiperazin-1-yl)-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione
PubChem CID66491438
Molecular FormulaC19H21ClN6O3
Molecular Weight416.87 g/mol
Exact Mass416.14
IUPAC Name8-(4-acetylpiperazin-1-yl)-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione
SMILESCC(=O)N1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H21ClN6O3/c1-12(27)24-7-9-25(10-8-24)18-21-16-15(17(28)22-19(29)23(16)2)26(18)11-13-3-5-14(20)6-4-13/h3-6H,7-11H2,1-2H3,(H,22,28,29)
InChIKeyWWKUYBYNAIJQFO-UHFFFAOYSA-N
XLogP0.79
TPSA96.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.87
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-(4-acetylpiperazin-1-yl)-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione with MolForge

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Related Compounds

8-(azepan-1-yl)-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 1050339
7-[(4-chlorophenyl)methyl]-3-methyl-8-(4-pentylpiperazin-1-yl)purine-2,6-dione
CID 16624023
7-[(4-bromophenyl)methyl]-8-(4-butanoylpiperazin-1-yl)-3-methylpurine-2,6-dione
CID 66491701
7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 3164299
8-(4-acetylpiperazin-1-yl)-7-hexyl-3-methylpurine-2,6-dione
CID 66491456
7-[(4-fluorophenyl)methyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 699814
8-(4-acetylpiperazin-1-yl)-7-[(E)-but-2-enyl]-3-methylpurine-2,6-dione
CID 66491458
8-(4-benzoylpiperazin-1-yl)-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 66491687
7-[(4-bromophenyl)methyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione
CID 3164302
7-benzyl-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 679995
methyl 2-[4-[7-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate
CID 4974127
7-[(2,4-dichlorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 3164298

Frequently Asked Questions

What is the IUPAC name of 8-(4-acetylpiperazin-1-yl)-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-(4-acetylpiperazin-1-yl)-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione (CID 66491438) is 8-(4-acetylpiperazin-1-yl)-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-(4-acetylpiperazin-1-yl)-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-(4-acetylpiperazin-1-yl)-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione is CC(=O)N1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 8-(4-acetylpiperazin-1-yl)-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione?
The InChIKey is WWKUYBYNAIJQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O3/c1-12(27)24-7-9-25(10-8-24)18-21-16-15(17(28)22-19(29)23(16)2)26(18)11-13-3-5-14(20)6-4-13/h3-6H,7-11H2,1-2H3,(H,22,28,29).
What are the key properties of 8-(4-acetylpiperazin-1-yl)-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione?
8-(4-acetylpiperazin-1-yl)-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione has a molecular weight of 416.87 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-acetylpiperazin-1-yl)-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 66491438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).