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

C24H34N6O5S — CID 10481735

IUPAC8-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-(2-methylbutyl)-7H-purine-2,6-dione
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c([nH]1)c(=O)n(C)c(=O)n2CC(C)CC
InChIInChI=1S/C24H34N6O5S/c1-6-16(3)15-30-22-20(23(31)28(5)24(30)32)25-21(26-22)18-14-17(8-9-19(18)35-7-2)36(33,34)29-12-10-27(4)11-13-29/h8-9,14,16H,6-7,10-13,15H2,1-5H3,(H,25,26)
InChIKeyXYGCCBOIDAQYKM-UHFFFAOYSA-N
MW518.64 g/mol
LogP1.47
Rot. Bonds8

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

8-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-(2-methylbutyl)-7H-purine-2,6-dione (PubChem CID 10481735) has the molecular formula C24H34N6O5S and a molecular weight of 518.64 g/mol. Its IUPAC name is 8-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-(2-methylbutyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-(2-methylbutyl)-7H-purine-2,6-dione
PubChem CID10481735
Molecular FormulaC24H34N6O5S
Molecular Weight518.64 g/mol
Exact Mass518.23
IUPAC Name8-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-(2-methylbutyl)-7H-purine-2,6-dione
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c([nH]1)c(=O)n(C)c(=O)n2CC(C)CC
InChIInChI=1S/C24H34N6O5S/c1-6-16(3)15-30-22-20(23(31)28(5)24(30)32)25-21(26-22)18-14-17(8-9-19(18)35-7-2)36(33,34)29-12-10-27(4)11-13-29/h8-9,14,16H,6-7,10-13,15H2,1-5H3,(H,25,26)
InChIKeyXYGCCBOIDAQYKM-UHFFFAOYSA-N
XLogP1.47
TPSA122.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-(2-methylbutyl)-7H-purine-2,6-dione?
The IUPAC name of 8-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-(2-methylbutyl)-7H-purine-2,6-dione (CID 10481735) is 8-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-(2-methylbutyl)-7H-purine-2,6-dione.
What is the SMILES notation for 8-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-(2-methylbutyl)-7H-purine-2,6-dione?
The canonical SMILES for 8-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-(2-methylbutyl)-7H-purine-2,6-dione is CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c([nH]1)c(=O)n(C)c(=O)n2CC(C)CC.
What is the InChIKey of 8-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-(2-methylbutyl)-7H-purine-2,6-dione?
The InChIKey is XYGCCBOIDAQYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O5S/c1-6-16(3)15-30-22-20(23(31)28(5)24(30)32)25-21(26-22)18-14-17(8-9-19(18)35-7-2)36(33,34)29-12-10-27(4)11-13-29/h8-9,14,16H,6-7,10-13,15H2,1-5H3,(H,25,26).
What are the key properties of 8-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-(2-methylbutyl)-7H-purine-2,6-dione?
8-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-(2-methylbutyl)-7H-purine-2,6-dione has a molecular weight of 518.64 g/mol, XLogP of 1.47, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-(2-methylbutyl)-7H-purine-2,6-dione is sourced from PubChem (CID 10481735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).