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

C21H28FN6O2+ — CID 7011947

IUPAC8-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-propylpurine-2,6-dione
SMILESCCCn1c(C[NH+]2CCN(c3ccccc3F)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H27FN6O2/c1-4-9-28-17(23-19-18(28)20(29)25(3)21(30)24(19)2)14-26-10-12-27(13-11-26)16-8-6-5-7-15(16)22/h5-8H,4,9-14H2,1-3H3/p+1
InChIKeyPXVPGBCVFNPSAB-UHFFFAOYSA-O
MW415.49 g/mol
LogP-0.11
Rot. Bonds5

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

8-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-propylpurine-2,6-dione (PubChem CID 7011947) has the molecular formula C21H28FN6O2+ and a molecular weight of 415.49 g/mol. Its IUPAC name is 8-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-propylpurine-2,6-dione.

Molecular Properties

Compound Name8-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-propylpurine-2,6-dione
PubChem CID7011947
Molecular FormulaC21H28FN6O2+
Molecular Weight415.49 g/mol
Exact Mass415.23
IUPAC Name8-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-propylpurine-2,6-dione
SMILESCCCn1c(C[NH+]2CCN(c3ccccc3F)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H27FN6O2/c1-4-9-28-17(23-19-18(28)20(29)25(3)21(30)24(19)2)14-26-10-12-27(13-11-26)16-8-6-5-7-15(16)22/h5-8H,4,9-14H2,1-3H3/p+1
InChIKeyPXVPGBCVFNPSAB-UHFFFAOYSA-O
XLogP-0.11
TPSA69.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

7-ethyl-8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 2987688
8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione
CID 4893251
1,3-dimethyl-8-[(3-methylpiperidin-1-ium-1-yl)methyl]-7-propylpurine-2,6-dione
CID 5043637
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(piperidin-1-ium-1-ylmethyl)purine-2,6-dione
CID 7011665
8-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
CID 7008279
8-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 7220599
8-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 7220605
1,3-dimethyl-7-(2-morpholin-4-ium-4-ylethyl)-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione
CID 7010809
ethyl 4-[[7-(2-amino-2-oxoethyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperazin-4-ium-1-carboxylate
CID 7007904
2-[8-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide
CID 7007922
8-[(4-ethylpiperazin-1-yl)methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 4889712
7-(3-hydroxypropyl)-1,3-dimethyl-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)purine-2,6-dione
CID 7008540

Frequently Asked Questions

What is the IUPAC name of 8-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-propylpurine-2,6-dione?
The IUPAC name of 8-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-propylpurine-2,6-dione (CID 7011947) is 8-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-propylpurine-2,6-dione.
What is the SMILES notation for 8-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-propylpurine-2,6-dione?
The canonical SMILES for 8-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-propylpurine-2,6-dione is CCCn1c(C[NH+]2CCN(c3ccccc3F)CC2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-propylpurine-2,6-dione?
The InChIKey is PXVPGBCVFNPSAB-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27FN6O2/c1-4-9-28-17(23-19-18(28)20(29)25(3)21(30)24(19)2)14-26-10-12-27(13-11-26)16-8-6-5-7-15(16)22/h5-8H,4,9-14H2,1-3H3/p+1.
What are the key properties of 8-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-propylpurine-2,6-dione?
8-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-propylpurine-2,6-dione has a molecular weight of 415.49 g/mol, XLogP of -0.11, 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-ium-1-yl]methyl]-1,3-dimethyl-7-propylpurine-2,6-dione is sourced from PubChem (CID 7011947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).