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

C21H27FN6O2 — CID 4901303

IUPAC8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
SMILESCC(C)Cn1c(CN2CCN(c3ccccc3F)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C21H27FN6O2/c1-14(2)12-28-17(23-19-18(28)20(29)24-21(30)25(19)3)13-26-8-10-27(11-9-26)16-7-5-4-6-15(16)22/h4-7,14H,8-13H2,1-3H3,(H,24,29,30)
InChIKeyZDSJVDGAGYXKCR-UHFFFAOYSA-N
MW414.49 g/mol
LogP1.54
Rot. Bonds5

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

8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione (PubChem CID 4901303) has the molecular formula C21H27FN6O2 and a molecular weight of 414.49 g/mol. Its IUPAC name is 8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
PubChem CID4901303
Molecular FormulaC21H27FN6O2
Molecular Weight414.49 g/mol
Exact Mass414.22
IUPAC Name8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
SMILESCC(C)Cn1c(CN2CCN(c3ccccc3F)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C21H27FN6O2/c1-14(2)12-28-17(23-19-18(28)20(29)24-21(30)25(19)3)13-26-8-10-27(11-9-26)16-7-5-4-6-15(16)22/h4-7,14H,8-13H2,1-3H3,(H,24,29,30)
InChIKeyZDSJVDGAGYXKCR-UHFFFAOYSA-N
XLogP1.54
TPSA79.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione?
The IUPAC name of 8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione (CID 4901303) is 8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione.
What is the SMILES notation for 8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione?
The canonical SMILES for 8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione is CC(C)Cn1c(CN2CCN(c3ccccc3F)CC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione?
The InChIKey is ZDSJVDGAGYXKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6O2/c1-14(2)12-28-17(23-19-18(28)20(29)24-21(30)25(19)3)13-26-8-10-27(11-9-26)16-7-5-4-6-15(16)22/h4-7,14H,8-13H2,1-3H3,(H,24,29,30).
What are the key properties of 8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione?
8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione has a molecular weight of 414.49 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione is sourced from PubChem (CID 4901303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).