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

C26H29FN6O5S — CID 155522541

IUPAC8-[4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione
SMILESCCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(OC)c(F)c5)CC4)cc3)[nH]c2c1=O
InChIInChI=1S/C26H29FN6O5S/c1-3-10-33-25(34)22-24(30-26(33)35)29-23(28-22)18-5-7-19(8-6-18)39(36,37)32-13-11-31(12-14-32)16-17-4-9-21(38-2)20(27)15-17/h4-9,15H,3,10-14,16H2,1-2H3,(H,28,29)(H,30,35)
InChIKeyYAMITKPWFJGWEN-UHFFFAOYSA-N
MW556.62 g/mol
LogP2.14
Rot. Bonds8

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

8-[4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione (PubChem CID 155522541) has the molecular formula C26H29FN6O5S and a molecular weight of 556.62 g/mol. Its IUPAC name is 8-[4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione
PubChem CID155522541
Molecular FormulaC26H29FN6O5S
Molecular Weight556.62 g/mol
Exact Mass556.19
IUPAC Name8-[4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione
SMILESCCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(OC)c(F)c5)CC4)cc3)[nH]c2c1=O
InChIInChI=1S/C26H29FN6O5S/c1-3-10-33-25(34)22-24(30-26(33)35)29-23(28-22)18-5-7-19(8-6-18)39(36,37)32-13-11-31(12-14-32)16-17-4-9-21(38-2)20(27)15-17/h4-9,15H,3,10-14,16H2,1-2H3,(H,28,29)(H,30,35)
InChIKeyYAMITKPWFJGWEN-UHFFFAOYSA-N
XLogP2.14
TPSA133.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.62
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione?
The IUPAC name of 8-[4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione (CID 155522541) is 8-[4-[4-[(3-fluoro-4-methoxyphenyl)methyl]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)methyl]piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 8-[4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione is CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(OC)c(F)c5)CC4)cc3)[nH]c2c1=O.
What is the InChIKey of 8-[4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione?
The InChIKey is YAMITKPWFJGWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O5S/c1-3-10-33-25(34)22-24(30-26(33)35)29-23(28-22)18-5-7-19(8-6-18)39(36,37)32-13-11-31(12-14-32)16-17-4-9-21(38-2)20(27)15-17/h4-9,15H,3,10-14,16H2,1-2H3,(H,28,29)(H,30,35).
What are the key properties of 8-[4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione?
8-[4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione has a molecular weight of 556.62 g/mol, XLogP of 2.14, 8 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)methyl]piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 155522541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).