8-[2-butoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-propyl-7H-purine-2,6-dione

C23H32N6O5S — CID 22174721

IUPAC8-[2-butoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-propyl-7H-purine-2,6-dione
SMILESCCCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c([nH]1)c(=O)[nH]c(=O)n2CCC
InChIInChI=1S/C23H32N6O5S/c1-4-6-14-34-18-8-7-16(35(32,33)28-12-10-27(3)11-13-28)15-17(18)20-24-19-21(25-20)29(9-5-2)23(31)26-22(19)30/h7-8,15H,4-6,9-14H2,1-3H3,(H,24,25)(H,26,30,31)
InChIKeyKSOPSBVJSMYNIZ-UHFFFAOYSA-N
MW504.61 g/mol
LogP1.60
Rot. Bonds9

About 8-[2-butoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-propyl-7H-purine-2,6-dione

8-[2-butoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-propyl-7H-purine-2,6-dione (PubChem CID 22174721) has the molecular formula C23H32N6O5S and a molecular weight of 504.61 g/mol. Its IUPAC name is 8-[2-butoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-propyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[2-butoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-propyl-7H-purine-2,6-dione
PubChem CID22174721
Molecular FormulaC23H32N6O5S
Molecular Weight504.61 g/mol
Exact Mass504.22
IUPAC Name8-[2-butoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-propyl-7H-purine-2,6-dione
SMILESCCCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c([nH]1)c(=O)[nH]c(=O)n2CCC
InChIInChI=1S/C23H32N6O5S/c1-4-6-14-34-18-8-7-16(35(32,33)28-12-10-27(3)11-13-28)15-17(18)20-24-19-21(25-20)29(9-5-2)23(31)26-22(19)30/h7-8,15H,4-6,9-14H2,1-3H3,(H,24,25)(H,26,30,31)
InChIKeyKSOPSBVJSMYNIZ-UHFFFAOYSA-N
XLogP1.60
TPSA133.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-1,7-dihydropurin-6-one
CID 135430829
8-[2-butoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-6-ethyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one
CID 135788370
8-[5-(4-prop-2-enylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one
CID 135788386
8-[5-(4-hydroxypiperidin-1-yl)sulfonyl-2-propoxyphenyl]-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one
CID 135788392
2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3H-quinazolin-4-one
CID 135710760
5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrobromide
CID 135545922
2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-6-methyl-3H-purino[9,8-a]pyridin-4-one
CID 135964421
2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135515575
8-bromo-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3H-purino[9,8-a]pyridin-4-one
CID 135964422
1-amino-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione
CID 154631360
5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-3-propyl-1-(pyridin-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 139983349
5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;2-hydroxypropanoic acid
CID 135474472

Frequently Asked Questions

What is the IUPAC name of 8-[2-butoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-propyl-7H-purine-2,6-dione?
The IUPAC name of 8-[2-butoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-propyl-7H-purine-2,6-dione (CID 22174721) is 8-[2-butoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-propyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[2-butoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-propyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[2-butoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-propyl-7H-purine-2,6-dione is CCCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c([nH]1)c(=O)[nH]c(=O)n2CCC.
What is the InChIKey of 8-[2-butoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-propyl-7H-purine-2,6-dione?
The InChIKey is KSOPSBVJSMYNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O5S/c1-4-6-14-34-18-8-7-16(35(32,33)28-12-10-27(3)11-13-28)15-17(18)20-24-19-21(25-20)29(9-5-2)23(31)26-22(19)30/h7-8,15H,4-6,9-14H2,1-3H3,(H,24,25)(H,26,30,31).
What are the key properties of 8-[2-butoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-propyl-7H-purine-2,6-dione?
8-[2-butoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-propyl-7H-purine-2,6-dione has a molecular weight of 504.61 g/mol, XLogP of 1.60, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-butoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-propyl-7H-purine-2,6-dione is sourced from PubChem (CID 22174721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).