8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-(3-phenylprop-2-enyl)purine-2,6-dione

C26H27FN6O2 — CID 71962550

IUPAC8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-(3-phenylprop-2-enyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccc(F)cc3)CC1)n2CC=Cc1ccccc1
InChIInChI=1S/C26H27FN6O2/c1-30-23-22(24(34)29-26(30)35)33(13-5-8-19-6-3-2-4-7-19)25(28-23)32-16-14-31(15-17-32)18-20-9-11-21(27)12-10-20/h2-12H,13-18H2,1H3,(H,29,34,35)
InChIKeyQWOIHWOKOJHCHJ-UHFFFAOYSA-N
MW474.54 g/mol
LogP2.60
Rot. Bonds6

About 8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-(3-phenylprop-2-enyl)purine-2,6-dione

8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-(3-phenylprop-2-enyl)purine-2,6-dione (PubChem CID 71962550) has the molecular formula C26H27FN6O2 and a molecular weight of 474.54 g/mol. Its IUPAC name is 8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-(3-phenylprop-2-enyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-(3-phenylprop-2-enyl)purine-2,6-dione
PubChem CID71962550
Molecular FormulaC26H27FN6O2
Molecular Weight474.54 g/mol
Exact Mass474.22
IUPAC Name8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-(3-phenylprop-2-enyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccc(F)cc3)CC1)n2CC=Cc1ccccc1
InChIInChI=1S/C26H27FN6O2/c1-30-23-22(24(34)29-26(30)35)33(13-5-8-19-6-3-2-4-7-19)25(28-23)32-16-14-31(15-17-32)18-20-9-11-21(27)12-10-20/h2-12H,13-18H2,1H3,(H,29,34,35)
InChIKeyQWOIHWOKOJHCHJ-UHFFFAOYSA-N
XLogP2.60
TPSA79.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-(3-phenylprop-2-enyl)purine-2,6-dione with MolForge

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Related Compounds

7-[(4-fluorophenyl)methyl]-3-methyl-8-[4-[(Z)-3-phenylprop-2-enyl]piperazin-1-yl]purine-2,6-dione
CID 16810664
3-methyl-8-(4-methylpiperazin-1-yl)-7-(3-phenylprop-2-enyl)purine-2,6-dione
CID 4892462
3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione
CID 16619060
8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-propylpurine-2,6-dione
CID 6485071
7-[(3-chlorophenyl)methyl]-3-methyl-8-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]purine-2,6-dione
CID 16618578
7-[(4-fluorophenyl)methyl]-3-methyl-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 44898695
3-methyl-7-[(E)-3-phenylprop-2-enyl]-8-(4-propanoylpiperazin-1-yl)purine-2,6-dione
CID 66485657
8-(4-benzylpiperazin-1-yl)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione
CID 3161983
7-[(4-fluorophenyl)methyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 699814
7-[(4-fluorophenyl)methyl]-3-methyl-8-[4-(2-methylpropyl)piperazin-1-yl]purine-2,6-dione
CID 4970062
8-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 16810651
7-[(2-fluorophenyl)methyl]-8-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-methylpurine-2,6-dione
CID 16618682

Frequently Asked Questions

What is the IUPAC name of 8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-(3-phenylprop-2-enyl)purine-2,6-dione?
The IUPAC name of 8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-(3-phenylprop-2-enyl)purine-2,6-dione (CID 71962550) is 8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-(3-phenylprop-2-enyl)purine-2,6-dione.
What is the SMILES notation for 8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-(3-phenylprop-2-enyl)purine-2,6-dione?
The canonical SMILES for 8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-(3-phenylprop-2-enyl)purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccc(F)cc3)CC1)n2CC=Cc1ccccc1.
What is the InChIKey of 8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-(3-phenylprop-2-enyl)purine-2,6-dione?
The InChIKey is QWOIHWOKOJHCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O2/c1-30-23-22(24(34)29-26(30)35)33(13-5-8-19-6-3-2-4-7-19)25(28-23)32-16-14-31(15-17-32)18-20-9-11-21(27)12-10-20/h2-12H,13-18H2,1H3,(H,29,34,35).
What are the key properties of 8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-(3-phenylprop-2-enyl)purine-2,6-dione?
8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-(3-phenylprop-2-enyl)purine-2,6-dione has a molecular weight of 474.54 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-(3-phenylprop-2-enyl)purine-2,6-dione is sourced from PubChem (CID 71962550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).