8-[4-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione

C25H27FN6O5S — CID 155556884

IUPAC8-[4-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione
SMILESCCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(OC)c(F)c5)CC4)cc3)[nH]c2c1=O
InChIInChI=1S/C25H27FN6O5S/c1-3-10-32-24(33)21-23(29-25(32)34)28-22(27-21)16-4-7-18(8-5-16)38(35,36)31-13-11-30(12-14-31)17-6-9-20(37-2)19(26)15-17/h4-9,15H,3,10-14H2,1-2H3,(H,27,28)(H,29,34)
InChIKeyYLGJDOPFTMXBLO-UHFFFAOYSA-N
MW542.59 g/mol
LogP2.15
Rot. Bonds7

About 8-[4-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione

8-[4-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione (PubChem CID 155556884) has the molecular formula C25H27FN6O5S and a molecular weight of 542.59 g/mol. Its IUPAC name is 8-[4-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[4-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione
PubChem CID155556884
Molecular FormulaC25H27FN6O5S
Molecular Weight542.59 g/mol
Exact Mass542.17
IUPAC Name8-[4-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione
SMILESCCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(OC)c(F)c5)CC4)cc3)[nH]c2c1=O
InChIInChI=1S/C25H27FN6O5S/c1-3-10-32-24(33)21-23(29-25(32)34)28-22(27-21)16-4-7-18(8-5-16)38(35,36)31-13-11-30(12-14-31)17-6-9-20(37-2)19(26)15-17/h4-9,15H,3,10-14H2,1-2H3,(H,27,28)(H,29,34)
InChIKeyYLGJDOPFTMXBLO-UHFFFAOYSA-N
XLogP2.15
TPSA133.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.59
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

8-(4-(4-(4-Methoxybenzyl)piperazine-1-sulfonyl)phenyl)-1-propyl-3,7-dihydropurine-2,6-dione
CID 44186717
8-(4-(4-Benzo[1,3]dioxol-5-ylmethylpiperazine-1-sulfonyl)phenyl)-1-ethyl-3,7-dihydropurine-2,6-dione
CID 44186718
8-[4-[4-[(3-Fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione
CID 155522541
8-[4-[4-(3-Methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione
CID 155525050
8-[4-[4-(4-Chloro-3-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione
CID 155529872
8-[4-[4-[(4-Fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione
CID 155530257
8-[4-[4-(3-Fluorophenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione
CID 155531990
8-[4-[4-(4-Fluorophenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione
CID 155534836
8-[4-[4-(3-Chloro-4-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione
CID 155545762
8-[4-(4-Phenylpiperazin-1-yl)sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione
CID 155564465
7-benzyl-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 665006
1-Butyl-8-{4-[2-oxo-2-(4-phenyl-piperazin-1-yl)-ethoxy]-phenyl}-3,7-dihydro-purine-2,6-dione
CID 11038429

Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione?
The IUPAC name of 8-[4-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione (CID 155556884) is 8-[4-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[4-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 8-[4-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione is CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(OC)c(F)c5)CC4)cc3)[nH]c2c1=O.
What is the InChIKey of 8-[4-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione?
The InChIKey is YLGJDOPFTMXBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O5S/c1-3-10-32-24(33)21-23(29-25(32)34)28-22(27-21)16-4-7-18(8-5-16)38(35,36)31-13-11-30(12-14-31)17-6-9-20(37-2)19(26)15-17/h4-9,15H,3,10-14H2,1-2H3,(H,27,28)(H,29,34).
What are the key properties of 8-[4-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione?
8-[4-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione has a molecular weight of 542.59 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 155556884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).