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

C17H20FN6O2+ — CID 7008459

IUPAC8-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7H-purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2[nH]c(C[NH+]3CCN(c4ccccc4F)CC3)nc21
InChIInChI=1S/C17H19FN6O2/c1-22-15-14(16(25)21-17(22)26)19-13(20-15)10-23-6-8-24(9-7-23)12-5-3-2-4-11(12)18/h2-5H,6-10H2,1H3,(H,19,20)(H,21,25,26)/p+1
InChIKeyQMFKASODCUHUQT-UHFFFAOYSA-O
MW359.39 g/mol
LogP-1.01
Rot. Bonds3

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

8-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7H-purine-2,6-dione (PubChem CID 7008459) has the molecular formula C17H20FN6O2+ and a molecular weight of 359.39 g/mol. Its IUPAC name is 8-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7H-purine-2,6-dione
PubChem CID7008459
Molecular FormulaC17H20FN6O2+
Molecular Weight359.39 g/mol
Exact Mass359.16
IUPAC Name8-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7H-purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2[nH]c(C[NH+]3CCN(c4ccccc4F)CC3)nc21
InChIInChI=1S/C17H19FN6O2/c1-22-15-14(16(25)21-17(22)26)19-13(20-15)10-23-6-8-24(9-7-23)12-5-3-2-4-11(12)18/h2-5H,6-10H2,1H3,(H,19,20)(H,21,25,26)/p+1
InChIKeyQMFKASODCUHUQT-UHFFFAOYSA-O
XLogP-1.01
TPSA91.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 5-1.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

1,3-dimethyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]-7H-purine-2,6-dione
CID 6965340
3-methyl-8-(2-phenylethyl)-7H-purine-2,6-dione
CID 115925676
8-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-propylpurine-2,6-dione
CID 7011947
3-methyl-8-(2,2,2-trifluoroethyl)-7H-purine-2,6-dione
CID 112569071
6-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 16626795
8-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 6965338
1-(2-fluorophenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium
CID 7047568
8-butyl-3-methyl-7H-purine-2,6-dione
CID 112568989
1-[(2,4-difluorophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium
CID 6939728
1-(2-fluorophenyl)-4-[(3-fluorophenyl)methyl]piperazin-4-ium
CID 2173520
4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 7013726
2-chloro-5-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole
CID 6986607

Frequently Asked Questions

What is the IUPAC name of 8-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7H-purine-2,6-dione?
The IUPAC name of 8-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7H-purine-2,6-dione (CID 7008459) is 8-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7H-purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2[nH]c(C[NH+]3CCN(c4ccccc4F)CC3)nc21.
What is the InChIKey of 8-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7H-purine-2,6-dione?
The InChIKey is QMFKASODCUHUQT-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19FN6O2/c1-22-15-14(16(25)21-17(22)26)19-13(20-15)10-23-6-8-24(9-7-23)12-5-3-2-4-11(12)18/h2-5H,6-10H2,1H3,(H,19,20)(H,21,25,26)/p+1.
What are the key properties of 8-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7H-purine-2,6-dione?
8-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7H-purine-2,6-dione has a molecular weight of 359.39 g/mol, XLogP of -1.01, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7H-purine-2,6-dione is sourced from PubChem (CID 7008459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).