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

C21H29FN6O2 — CID 74690112

IUPAC8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione
SMILESCC(C)CN1C(CN2CCN(c3ccccc3F)CC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C21H29FN6O2/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/h4-7,14,18-19H,8-13H2,1-3H3,(H,24,29,30)
InChIKeyQXIZMKRYRYSIIE-UHFFFAOYSA-N
MW416.50 g/mol
LogP1.19
Rot. Bonds5

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

8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione (PubChem CID 74690112) has the molecular formula C21H29FN6O2 and a molecular weight of 416.50 g/mol. Its IUPAC name is 8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione
PubChem CID74690112
Molecular FormulaC21H29FN6O2
Molecular Weight416.50 g/mol
Exact Mass416.23
IUPAC Name8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione
SMILESCC(C)CN1C(CN2CCN(c3ccccc3F)CC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C21H29FN6O2/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/h4-7,14,18-19H,8-13H2,1-3H3,(H,24,29,30)
InChIKeyQXIZMKRYRYSIIE-UHFFFAOYSA-N
XLogP1.19
TPSA71.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione with MolForge

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Related Compounds

7-[(2-chlorophenyl)methyl]-8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 73281675
8-[(2,6-dimethylmorpholin-4-yl)methyl]-3-methyl-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione
CID 74480209
8-[(4-benzylpiperazin-1-yl)methyl]-3-methyl-7-[(2-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione
CID 73282185
8-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 74582087
7-[(4-fluorophenyl)methyl]-3-methyl-8-(morpholin-4-ylmethyl)-4,5-dihydropurine-2,6-dione
CID 74690470
8-[(4-benzylpiperazin-1-yl)methyl]-7-(2-ethoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 74574042
8-[(4-benzylpiperazin-1-yl)methyl]-7-[(2,4-dichlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 73328120
8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(3-oxobutan-2-yl)-4,5-dihydropurine-2,6-dione
CID 73282220
3-methyl-7-(3-methylbutyl)-8-(4-phenylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 78212634
7-benzyl-3-methyl-8-(4-propylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 74688180
ethyl 2-[4-[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate
CID 73327369
8-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 73329021

Frequently Asked Questions

What is the IUPAC name of 8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione (CID 74690112) is 8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione is CC(C)CN1C(CN2CCN(c3ccccc3F)CC2)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione?
The InChIKey is QXIZMKRYRYSIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN6O2/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/h4-7,14,18-19H,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)-4,5-dihydropurine-2,6-dione?
8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione has a molecular weight of 416.50 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 74690112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).