8-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione

C23H30Cl2N6O2 — CID 16618705

IUPAC8-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
SMILESCCCCCCn1c(N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C23H30Cl2N6O2/c1-3-4-5-6-9-31-19-20(28(2)23(33)27-21(19)32)26-22(31)30-12-10-29(11-13-30)15-16-7-8-17(24)18(25)14-16/h7-8,14H,3-6,9-13,15H2,1-2H3,(H,27,32,33)
InChIKeyIUZLIJJIBPKXMY-UHFFFAOYSA-N
MW493.44 g/mol
LogP3.63
Rot. Bonds8

About 8-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione

8-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione (PubChem CID 16618705) has the molecular formula C23H30Cl2N6O2 and a molecular weight of 493.44 g/mol. Its IUPAC name is 8-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
PubChem CID16618705
Molecular FormulaC23H30Cl2N6O2
Molecular Weight493.44 g/mol
Exact Mass492.18
IUPAC Name8-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
SMILESCCCCCCn1c(N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C23H30Cl2N6O2/c1-3-4-5-6-9-31-19-20(28(2)23(33)27-21(19)32)26-22(31)30-12-10-29(11-13-30)15-16-7-8-17(24)18(25)14-16/h7-8,14H,3-6,9-13,15H2,1-2H3,(H,27,32,33)
InChIKeyIUZLIJJIBPKXMY-UHFFFAOYSA-N
XLogP3.63
TPSA79.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.44
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

8-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-3-methyl-7-pentylpurine-2,6-dione
CID 16618706
7-hexyl-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione
CID 16810633
8-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
CID 666833
7-[(4-chlorophenyl)methyl]-3-methyl-8-(4-pentylpiperazin-1-yl)purine-2,6-dione
CID 16624023
7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 3164299
8-(4-ethylpiperazin-1-yl)-7-heptyl-3-methylpurine-2,6-dione
CID 3795266
8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-propylpurine-2,6-dione
CID 6485071
7-[(4-bromophenyl)methyl]-3-methyl-8-(4-pentylpiperazin-1-yl)purine-2,6-dione
CID 16618580
8-[4-(3-chlorophenyl)piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
CID 663057
3-methyl-8-morpholin-4-yl-7-nonylpurine-2,6-dione
CID 3065137
8-(4-acetylpiperazin-1-yl)-7-hexyl-3-methylpurine-2,6-dione
CID 66491456
7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-[(4-methylpiperazin-1-yl)methyl]purine-2,6-dione
CID 4901472

Frequently Asked Questions

What is the IUPAC name of 8-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione?
The IUPAC name of 8-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione (CID 16618705) is 8-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione?
The canonical SMILES for 8-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione is CCCCCCn1c(N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione?
The InChIKey is IUZLIJJIBPKXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30Cl2N6O2/c1-3-4-5-6-9-31-19-20(28(2)23(33)27-21(19)32)26-22(31)30-12-10-29(11-13-30)15-16-7-8-17(24)18(25)14-16/h7-8,14H,3-6,9-13,15H2,1-2H3,(H,27,32,33).
What are the key properties of 8-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione?
8-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione has a molecular weight of 493.44 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione is sourced from PubChem (CID 16618705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).