1-[3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione

C20H25FN6O4S — CID 30705059

IUPAC1-[3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CCCN1CCN(S(=O)(=O)c3ccc(F)cc3)CC1)c(=O)n2C
InChIInChI=1S/C20H25FN6O4S/c1-23-14-22-18-17(23)19(28)27(20(29)24(18)2)9-3-8-25-10-12-26(13-11-25)32(30,31)16-6-4-15(21)5-7-16/h4-7,14H,3,8-13H2,1-2H3
InChIKeyRJIXDMVQNQAKEB-UHFFFAOYSA-N
MW464.52 g/mol
LogP-0.03
Rot. Bonds6

About 1-[3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione

1-[3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 30705059) has the molecular formula C20H25FN6O4S and a molecular weight of 464.52 g/mol. Its IUPAC name is 1-[3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
PubChem CID30705059
Molecular FormulaC20H25FN6O4S
Molecular Weight464.52 g/mol
Exact Mass464.16
IUPAC Name1-[3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CCCN1CCN(S(=O)(=O)c3ccc(F)cc3)CC1)c(=O)n2C
InChIInChI=1S/C20H25FN6O4S/c1-23-14-22-18-17(23)19(28)27(20(29)24(18)2)9-3-8-25-10-12-26(13-11-25)32(30,31)16-6-4-15(21)5-7-16/h4-7,14H,3,8-13H2,1-2H3
InChIKeyRJIXDMVQNQAKEB-UHFFFAOYSA-N
XLogP-0.03
TPSA102.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3,7-dimethyl-1-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]purine-2,6-dione
CID 15571867
3,7-dimethyl-1-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]purine-2,6-dione
CID 43052568
2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 78825143
1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604420
1-[3-[3-(2-aminoethyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604418
N-benzyl-2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]acetamide
CID 30746776
8-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-1,3,7-trimethylpurine-2,6-dione
CID 3197061
1-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione
CID 70058100
1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione
CID 23313665
3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-chloro-4-fluorobenzoate
CID 8764103
3-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridine
CID 53145459
3,7-dimethyl-1-[3-(oxiran-2-yl)propyl]purine-2,6-dione
CID 54391228

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione (CID 30705059) is 1-[3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione is Cn1cnc2c1c(=O)n(CCCN1CCN(S(=O)(=O)c3ccc(F)cc3)CC1)c(=O)n2C.
What is the InChIKey of 1-[3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is RJIXDMVQNQAKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN6O4S/c1-23-14-22-18-17(23)19(28)27(20(29)24(18)2)9-3-8-25-10-12-26(13-11-25)32(30,31)16-6-4-15(21)5-7-16/h4-7,14H,3,8-13H2,1-2H3.
What are the key properties of 1-[3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione?
1-[3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 464.52 g/mol, XLogP of -0.03, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 30705059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).