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

C25H28N6O5S — CID 155525050

IUPAC8-[4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione
SMILESCCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5cccc(OC)c5)CC4)cc3)[nH]c2c1=O
InChIInChI=1S/C25H28N6O5S/c1-3-11-31-24(32)21-23(28-25(31)33)27-22(26-21)17-7-9-20(10-8-17)37(34,35)30-14-12-29(13-15-30)18-5-4-6-19(16-18)36-2/h4-10,16H,3,11-15H2,1-2H3,(H,26,27)(H,28,33)
InChIKeyYKOORYUATMJZNO-UHFFFAOYSA-N
MW524.60 g/mol
LogP2.01
Rot. Bonds7

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

8-[4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione (PubChem CID 155525050) has the molecular formula C25H28N6O5S and a molecular weight of 524.60 g/mol. Its IUPAC name is 8-[4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione
PubChem CID155525050
Molecular FormulaC25H28N6O5S
Molecular Weight524.60 g/mol
Exact Mass524.18
IUPAC Name8-[4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione
SMILESCCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5cccc(OC)c5)CC4)cc3)[nH]c2c1=O
InChIInChI=1S/C25H28N6O5S/c1-3-11-31-24(32)21-23(28-25(31)33)27-22(26-21)17-7-9-20(10-8-17)37(34,35)30-14-12-29(13-15-30)18-5-4-6-19(16-18)36-2/h4-10,16H,3,11-15H2,1-2H3,(H,26,27)(H,28,33)
InChIKeyYKOORYUATMJZNO-UHFFFAOYSA-N
XLogP2.01
TPSA133.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.60
LogP ≤ 52.01
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-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione?
The IUPAC name of 8-[4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione (CID 155525050) is 8-[4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 8-[4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione is CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5cccc(OC)c5)CC4)cc3)[nH]c2c1=O.
What is the InChIKey of 8-[4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione?
The InChIKey is YKOORYUATMJZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O5S/c1-3-11-31-24(32)21-23(28-25(31)33)27-22(26-21)17-7-9-20(10-8-17)37(34,35)30-14-12-29(13-15-30)18-5-4-6-19(16-18)36-2/h4-10,16H,3,11-15H2,1-2H3,(H,26,27)(H,28,33).
What are the key properties of 8-[4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione?
8-[4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione has a molecular weight of 524.60 g/mol, XLogP of 2.01, 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-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 155525050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).