8-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methyl-4,5-dihydropurine-2,6-dione

C23H32ClFN6O2 — CID 73329024

IUPAC8-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCCCCCCN1C(N2CCN(Cc3c(F)cccc3Cl)CC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C23H32ClFN6O2/c1-3-4-5-6-10-31-19-20(28(2)23(33)27-21(19)32)26-22(31)30-13-11-29(12-14-30)15-16-17(24)8-7-9-18(16)25/h7-9,19-20H,3-6,10-15H2,1-2H3,(H,27,32,33)
InChIKeyZPLVHEAMRYDMGF-UHFFFAOYSA-N
MW479.00 g/mol
LogP2.72
Rot. Bonds7

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

8-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methyl-4,5-dihydropurine-2,6-dione (PubChem CID 73329024) has the molecular formula C23H32ClFN6O2 and a molecular weight of 479.00 g/mol. Its IUPAC name is 8-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methyl-4,5-dihydropurine-2,6-dione
PubChem CID73329024
Molecular FormulaC23H32ClFN6O2
Molecular Weight479.00 g/mol
Exact Mass478.23
IUPAC Name8-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCCCCCCN1C(N2CCN(Cc3c(F)cccc3Cl)CC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C23H32ClFN6O2/c1-3-4-5-6-10-31-19-20(28(2)23(33)27-21(19)32)26-22(31)30-13-11-29(12-14-30)15-16-17(24)8-7-9-18(16)25/h7-9,19-20H,3-6,10-15H2,1-2H3,(H,27,32,33)
InChIKeyZPLVHEAMRYDMGF-UHFFFAOYSA-N
XLogP2.72
TPSA71.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.00
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methyl-4,5-dihydropurine-2,6-dione (CID 73329024) is 8-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methyl-4,5-dihydropurine-2,6-dione is CCCCCCN1C(N2CCN(Cc3c(F)cccc3Cl)CC2)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 8-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methyl-4,5-dihydropurine-2,6-dione?
The InChIKey is ZPLVHEAMRYDMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClFN6O2/c1-3-4-5-6-10-31-19-20(28(2)23(33)27-21(19)32)26-22(31)30-13-11-29(12-14-30)15-16-17(24)8-7-9-18(16)25/h7-9,19-20H,3-6,10-15H2,1-2H3,(H,27,32,33).
What are the key properties of 8-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methyl-4,5-dihydropurine-2,6-dione?
8-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methyl-4,5-dihydropurine-2,6-dione has a molecular weight of 479.00 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 73329024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).