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

C22H29BrN6O2 — CID 16618706

IUPAC8-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-3-methyl-7-pentylpurine-2,6-dione
SMILESCCCCCn1c(N2CCN(Cc3ccc(Br)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C22H29BrN6O2/c1-3-4-5-10-29-18-19(26(2)22(31)25-20(18)30)24-21(29)28-13-11-27(12-14-28)15-16-6-8-17(23)9-7-16/h6-9H,3-5,10-15H2,1-2H3,(H,25,30,31)
InChIKeyYWGDUUYDGSHVGT-UHFFFAOYSA-N
MW489.42 g/mol
LogP2.70
Rot. Bonds7

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

8-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-3-methyl-7-pentylpurine-2,6-dione (PubChem CID 16618706) has the molecular formula C22H29BrN6O2 and a molecular weight of 489.42 g/mol. Its IUPAC name is 8-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-3-methyl-7-pentylpurine-2,6-dione.

Molecular Properties

Compound Name8-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-3-methyl-7-pentylpurine-2,6-dione
PubChem CID16618706
Molecular FormulaC22H29BrN6O2
Molecular Weight489.42 g/mol
Exact Mass488.15
IUPAC Name8-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-3-methyl-7-pentylpurine-2,6-dione
SMILESCCCCCn1c(N2CCN(Cc3ccc(Br)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C22H29BrN6O2/c1-3-4-5-10-29-18-19(26(2)22(31)25-20(18)30)24-21(29)28-13-11-27(12-14-28)15-16-6-8-17(23)9-7-16/h6-9H,3-5,10-15H2,1-2H3,(H,25,30,31)
InChIKeyYWGDUUYDGSHVGT-UHFFFAOYSA-N
XLogP2.70
TPSA79.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.42
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
CID 16618705
7-[(4-bromophenyl)methyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione
CID 3164302
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-hexyl-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione
CID 16810633
8-(4-ethylpiperazin-1-yl)-7-heptyl-3-methylpurine-2,6-dione
CID 3795266
8-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
CID 666833
7-[(4-bromophenyl)methyl]-8-(4-butanoylpiperazin-1-yl)-3-methylpurine-2,6-dione
CID 66491701
7-[2-(4-bromophenyl)-2-oxoethyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione
CID 91901313
8-(4-benzylpiperazin-1-yl)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione
CID 3161983
8-(4-acetylpiperazin-1-yl)-7-hexyl-3-methylpurine-2,6-dione
CID 66491456

Frequently Asked Questions

What is the IUPAC name of 8-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-3-methyl-7-pentylpurine-2,6-dione?
The IUPAC name of 8-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-3-methyl-7-pentylpurine-2,6-dione (CID 16618706) is 8-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-3-methyl-7-pentylpurine-2,6-dione.
What is the SMILES notation for 8-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-3-methyl-7-pentylpurine-2,6-dione?
The canonical SMILES for 8-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-3-methyl-7-pentylpurine-2,6-dione is CCCCCn1c(N2CCN(Cc3ccc(Br)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-3-methyl-7-pentylpurine-2,6-dione?
The InChIKey is YWGDUUYDGSHVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN6O2/c1-3-4-5-10-29-18-19(26(2)22(31)25-20(18)30)24-21(29)28-13-11-27(12-14-28)15-16-6-8-17(23)9-7-16/h6-9H,3-5,10-15H2,1-2H3,(H,25,30,31).
What are the key properties of 8-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-3-methyl-7-pentylpurine-2,6-dione?
8-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-3-methyl-7-pentylpurine-2,6-dione has a molecular weight of 489.42 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-3-methyl-7-pentylpurine-2,6-dione is sourced from PubChem (CID 16618706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).