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

C21H27FN6O3 — CID 4893251

IUPAC8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione
SMILESCOCCn1c(CN2CCN(c3ccccc3F)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H27FN6O3/c1-24-19-18(20(29)25(2)21(24)30)28(12-13-31-3)17(23-19)14-26-8-10-27(11-9-26)16-7-5-4-6-15(16)22/h4-7H,8-14H2,1-3H3
InChIKeyFNFPZYMVIYAAPC-UHFFFAOYSA-N
MW430.48 g/mol
LogP0.54
Rot. Bonds6

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

8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione (PubChem CID 4893251) has the molecular formula C21H27FN6O3 and a molecular weight of 430.48 g/mol. Its IUPAC name is 8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione
PubChem CID4893251
Molecular FormulaC21H27FN6O3
Molecular Weight430.48 g/mol
Exact Mass430.21
IUPAC Name8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione
SMILESCOCCn1c(CN2CCN(c3ccccc3F)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H27FN6O3/c1-24-19-18(20(29)25(2)21(24)30)28(12-13-31-3)17(23-19)14-26-8-10-27(11-9-26)16-7-5-4-6-15(16)22/h4-7H,8-14H2,1-3H3
InChIKeyFNFPZYMVIYAAPC-UHFFFAOYSA-N
XLogP0.54
TPSA77.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-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
7-(2-ethoxyethyl)-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 667256
8-[(4-ethylpiperazin-1-yl)methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 4889712
8-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-propylpurine-2,6-dione
CID 7011947
8-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione
CID 7219690
7-benzyl-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 3499276
8-[(4-benzylpiperazin-1-yl)methyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3687766
1,3-dimethyl-7-phenacyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione
CID 82018565
8-[(4-benzylpiperazin-1-yl)methyl]-7-hexyl-1,3-dimethylpurine-2,6-dione
CID 666712
7-[(2,6-dichlorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 16618984
8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3490640
7-[(4-bromophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 82018557

Frequently Asked Questions

What is the IUPAC name of 8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione (CID 4893251) is 8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione is COCCn1c(CN2CCN(c3ccccc3F)CC2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione?
The InChIKey is FNFPZYMVIYAAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6O3/c1-24-19-18(20(29)25(2)21(24)30)28(12-13-31-3)17(23-19)14-26-8-10-27(11-9-26)16-7-5-4-6-15(16)22/h4-7H,8-14H2,1-3H3.
What are the key properties of 8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione?
8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione has a molecular weight of 430.48 g/mol, XLogP of 0.54, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 4893251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).