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

C22H29ClN6O2 — CID 663057

IUPAC8-[4-(3-chlorophenyl)piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
SMILESCCCCCCn1c(N2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C22H29ClN6O2/c1-3-4-5-6-10-29-18-19(26(2)22(31)25-20(18)30)24-21(29)28-13-11-27(12-14-28)17-9-7-8-16(23)15-17/h7-9,15H,3-6,10-14H2,1-2H3,(H,25,30,31)
InChIKeyHJMLXIPJQNYLGM-UHFFFAOYSA-N
MW444.97 g/mol
LogP2.98
Rot. Bonds7

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

8-[4-(3-chlorophenyl)piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione (PubChem CID 663057) has the molecular formula C22H29ClN6O2 and a molecular weight of 444.97 g/mol. Its IUPAC name is 8-[4-(3-chlorophenyl)piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[4-(3-chlorophenyl)piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
PubChem CID663057
Molecular FormulaC22H29ClN6O2
Molecular Weight444.97 g/mol
Exact Mass444.20
IUPAC Name8-[4-(3-chlorophenyl)piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
SMILESCCCCCCn1c(N2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C22H29ClN6O2/c1-3-4-5-6-10-29-18-19(26(2)22(31)25-20(18)30)24-21(29)28-13-11-27(12-14-28)17-9-7-8-16(23)15-17/h7-9,15H,3-6,10-14H2,1-2H3,(H,25,30,31)
InChIKeyHJMLXIPJQNYLGM-UHFFFAOYSA-N
XLogP2.98
TPSA79.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.97
LogP ≤ 52.98
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

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
8-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
CID 16618705
7-hexyl-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione
CID 16810633
8-(4-acetylpiperazin-1-yl)-7-hexyl-3-methylpurine-2,6-dione
CID 66491456
7-[(4-chlorophenyl)methyl]-3-methyl-8-(4-pentylpiperazin-1-yl)purine-2,6-dione
CID 16624023
3-methyl-8-morpholin-4-yl-7-nonylpurine-2,6-dione
CID 3065137
3-methyl-7-pentyl-8-piperazin-4-ium-1-ylpurine-2,6-dione
CID 6999623
8-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-3-methyl-7-pentylpurine-2,6-dione
CID 16618706
8-[4-(4-methoxyphenyl)piperazin-1-yl]-7-[3-[8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-2,6-dioxopurin-7-yl]propyl]-3-methylpurine-2,6-dione
CID 44967589
8-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
CID 7023479
ethyl 2-[8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-2,6-dioxopurin-7-yl]acetate
CID 4909127

Frequently Asked Questions

What is the IUPAC name of 8-[4-(3-chlorophenyl)piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione?
The IUPAC name of 8-[4-(3-chlorophenyl)piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione (CID 663057) is 8-[4-(3-chlorophenyl)piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-[4-(3-chlorophenyl)piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione?
The canonical SMILES for 8-[4-(3-chlorophenyl)piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione is CCCCCCn1c(N2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-[4-(3-chlorophenyl)piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione?
The InChIKey is HJMLXIPJQNYLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN6O2/c1-3-4-5-6-10-29-18-19(26(2)22(31)25-20(18)30)24-21(29)28-13-11-27(12-14-28)17-9-7-8-16(23)15-17/h7-9,15H,3-6,10-14H2,1-2H3,(H,25,30,31).
What are the key properties of 8-[4-(3-chlorophenyl)piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione?
8-[4-(3-chlorophenyl)piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione has a molecular weight of 444.97 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(3-chlorophenyl)piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione is sourced from PubChem (CID 663057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).