2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-8-methyl-3H-purino[9,8-a]pyridin-4-one

C23H26N6O4S — CID 135964426

IUPAC2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-8-methyl-3H-purino[9,8-a]pyridin-4-one
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(nc3ccc(C)cn32)c(=O)[nH]1
InChIInChI=1S/C23H26N6O4S/c1-4-33-18-7-6-16(34(31,32)28-11-9-27(3)10-12-28)13-17(18)21-25-22-20(23(30)26-21)24-19-8-5-15(2)14-29(19)22/h5-8,13-14H,4,9-12H2,1-3H3,(H,25,26,30)
InChIKeyFPBIJZDJUGYNBJ-UHFFFAOYSA-N
MW482.57 g/mol
LogP1.88
Rot. Bonds5

About 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-8-methyl-3H-purino[9,8-a]pyridin-4-one

2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-8-methyl-3H-purino[9,8-a]pyridin-4-one (PubChem CID 135964426) has the molecular formula C23H26N6O4S and a molecular weight of 482.57 g/mol. Its IUPAC name is 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-8-methyl-3H-purino[9,8-a]pyridin-4-one.

Molecular Properties

Compound Name2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-8-methyl-3H-purino[9,8-a]pyridin-4-one
PubChem CID135964426
Molecular FormulaC23H26N6O4S
Molecular Weight482.57 g/mol
Exact Mass482.17
IUPAC Name2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-8-methyl-3H-purino[9,8-a]pyridin-4-one
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(nc3ccc(C)cn32)c(=O)[nH]1
InChIInChI=1S/C23H26N6O4S/c1-4-33-18-7-6-16(34(31,32)28-11-9-27(3)10-12-28)13-17(18)21-25-22-20(23(30)26-21)24-19-8-5-15(2)14-29(19)22/h5-8,13-14H,4,9-12H2,1-3H3,(H,25,26,30)
InChIKeyFPBIJZDJUGYNBJ-UHFFFAOYSA-N
XLogP1.88
TPSA112.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-8-methyl-3H-purino[9,8-a]pyridin-4-one with MolForge

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Related Compounds

Vardenafil
CID 135400189
Vardenafil Hydrochloride
CID 135438569
3-Ethyl-5-(5-((4-ethylpiperazin-1-yl)sulfonyl)-2-propoxyphenyl)-2-(pyridin-2-ylmethyl)-2,6-dihydro-7H-pyrazolo(4,3-d)pyrimidin-7-one
CID 135430996
Vardenafil Hydrochloride Trihydrate
CID 135413545
N-Desmethylvardenafil
CID 135544141
6-(5-(2,4-difluorophenylsulfonamido)-6-methoxypyridin-3-yl)-N-(2-morpholino ethyl)imidazo[1,2-a]pyridine-3-carboxamide
CID 141518981
Vardenafil Dihydrochloride
CID 135414253
8-[2-Ethoxy-5-(4-methyl-piperazine-1-sulfonyl)-phenyl]-1-methyl-3-propyl-3,7-dihydro-purine-2,6-dione
CID 44321229
2-[2-Ethoxy-5-(4-methyl-piperazine-1-sulfonyl)-phenyl]-9-propyl-1,9-dihydro-purin-6-one
CID 135430871
2-[2-Ethoxy-5-(4-methyl-piperazine-1-sulfonyl)-phenyl]-6-methyl-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one
CID 135532874
2-[2-Ethoxy-5-(4-methyl-piperazine-1-sulfonyl)-phenyl]-5-ethyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135544159
2-(2-ethoxyphenyl)-8-methyl-3H-purino[9,8-a]pyridin-4-one
CID 135964375

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-8-methyl-3H-purino[9,8-a]pyridin-4-one?
The IUPAC name of 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-8-methyl-3H-purino[9,8-a]pyridin-4-one (CID 135964426) is 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-8-methyl-3H-purino[9,8-a]pyridin-4-one.
What is the SMILES notation for 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-8-methyl-3H-purino[9,8-a]pyridin-4-one?
The canonical SMILES for 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-8-methyl-3H-purino[9,8-a]pyridin-4-one is CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(nc3ccc(C)cn32)c(=O)[nH]1.
What is the InChIKey of 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-8-methyl-3H-purino[9,8-a]pyridin-4-one?
The InChIKey is FPBIJZDJUGYNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4S/c1-4-33-18-7-6-16(34(31,32)28-11-9-27(3)10-12-28)13-17(18)21-25-22-20(23(30)26-21)24-19-8-5-15(2)14-29(19)22/h5-8,13-14H,4,9-12H2,1-3H3,(H,25,26,30).
What are the key properties of 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-8-methyl-3H-purino[9,8-a]pyridin-4-one?
2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-8-methyl-3H-purino[9,8-a]pyridin-4-one has a molecular weight of 482.57 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-8-methyl-3H-purino[9,8-a]pyridin-4-one is sourced from PubChem (CID 135964426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).