8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-7-pentylpurine-2,6-dione

C23H31ClN6O2 — CID 3238162

IUPAC8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-7-pentylpurine-2,6-dione
SMILESCCCCCn1c(CN2CCN(c3cc(Cl)ccc3C)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C23H31ClN6O2/c1-4-5-6-9-30-19(25-21-20(30)22(31)26-23(32)27(21)3)15-28-10-12-29(13-11-28)18-14-17(24)8-7-16(18)2/h7-8,14H,4-6,9-13,15H2,1-3H3,(H,26,31,32)
InChIKeyVGUQRMAVQQWYIG-UHFFFAOYSA-N
MW458.99 g/mol
LogP2.90
Rot. Bonds7

About 8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-7-pentylpurine-2,6-dione

8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-7-pentylpurine-2,6-dione (PubChem CID 3238162) has the molecular formula C23H31ClN6O2 and a molecular weight of 458.99 g/mol. Its IUPAC name is 8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-7-pentylpurine-2,6-dione.

Molecular Properties

Compound Name8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-7-pentylpurine-2,6-dione
PubChem CID3238162
Molecular FormulaC23H31ClN6O2
Molecular Weight458.99 g/mol
Exact Mass458.22
IUPAC Name8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-7-pentylpurine-2,6-dione
SMILESCCCCCn1c(CN2CCN(c3cc(Cl)ccc3C)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C23H31ClN6O2/c1-4-5-6-9-30-19(25-21-20(30)22(31)26-23(32)27(21)3)15-28-10-12-29(13-11-28)18-14-17(24)8-7-16(18)2/h7-8,14H,4-6,9-13,15H2,1-3H3,(H,26,31,32)
InChIKeyVGUQRMAVQQWYIG-UHFFFAOYSA-N
XLogP2.90
TPSA79.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.99
LogP ≤ 52.90
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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Frequently Asked Questions

What is the IUPAC name of 8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-7-pentylpurine-2,6-dione?
The IUPAC name of 8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-7-pentylpurine-2,6-dione (CID 3238162) is 8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-7-pentylpurine-2,6-dione.
What is the SMILES notation for 8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-7-pentylpurine-2,6-dione?
The canonical SMILES for 8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-7-pentylpurine-2,6-dione is CCCCCn1c(CN2CCN(c3cc(Cl)ccc3C)CC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-7-pentylpurine-2,6-dione?
The InChIKey is VGUQRMAVQQWYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN6O2/c1-4-5-6-9-30-19(25-21-20(30)22(31)26-23(32)27(21)3)15-28-10-12-29(13-11-28)18-14-17(24)8-7-16(18)2/h7-8,14H,4-6,9-13,15H2,1-3H3,(H,26,31,32).
What are the key properties of 8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-7-pentylpurine-2,6-dione?
8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-7-pentylpurine-2,6-dione has a molecular weight of 458.99 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-7-pentylpurine-2,6-dione is sourced from PubChem (CID 3238162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).