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

C22H23BrN6O4S — CID 135964422

IUPAC8-bromo-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3H-purino[9,8-a]pyridin-4-one
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(nc3ccc(Br)cn32)c(=O)[nH]1
InChIInChI=1S/C22H23BrN6O4S/c1-3-33-17-6-5-15(34(31,32)28-10-8-27(2)9-11-28)12-16(17)20-25-21-19(22(30)26-20)24-18-7-4-14(23)13-29(18)21/h4-7,12-13H,3,8-11H2,1-2H3,(H,25,26,30)
InChIKeySZTTWQCCKOJGGH-UHFFFAOYSA-N
MW547.44 g/mol
LogP2.34
Rot. Bonds5

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

8-bromo-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3H-purino[9,8-a]pyridin-4-one (PubChem CID 135964422) has the molecular formula C22H23BrN6O4S and a molecular weight of 547.44 g/mol. Its IUPAC name is 8-bromo-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3H-purino[9,8-a]pyridin-4-one.

Molecular Properties

Compound Name8-bromo-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3H-purino[9,8-a]pyridin-4-one
PubChem CID135964422
Molecular FormulaC22H23BrN6O4S
Molecular Weight547.44 g/mol
Exact Mass546.07
IUPAC Name8-bromo-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3H-purino[9,8-a]pyridin-4-one
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(nc3ccc(Br)cn32)c(=O)[nH]1
InChIInChI=1S/C22H23BrN6O4S/c1-3-33-17-6-5-15(34(31,32)28-10-8-27(2)9-11-28)12-16(17)20-25-21-19(22(30)26-20)24-18-7-4-14(23)13-29(18)21/h4-7,12-13H,3,8-11H2,1-2H3,(H,25,26,30)
InChIKeySZTTWQCCKOJGGH-UHFFFAOYSA-N
XLogP2.34
TPSA112.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.44
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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]-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]-5,7-dimethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135515575
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
butanedioic acid;5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135545942
5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-[(4-nitrophenyl)methyl]-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
CID 135740120
5-(2-ethoxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135565522
2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-1,7-dihydropurin-6-one
CID 135430829
8-[2-butoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-propyl-7H-purine-2,6-dione
CID 22174721
6-deuterio-3-(1,1-dideuteriopropyl)-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one
CID 25217086
4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazine-1-carbaldehyde
CID 135444791

Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3H-purino[9,8-a]pyridin-4-one?
The IUPAC name of 8-bromo-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3H-purino[9,8-a]pyridin-4-one (CID 135964422) is 8-bromo-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3H-purino[9,8-a]pyridin-4-one.
What is the SMILES notation for 8-bromo-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3H-purino[9,8-a]pyridin-4-one?
The canonical SMILES for 8-bromo-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3H-purino[9,8-a]pyridin-4-one is CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(nc3ccc(Br)cn32)c(=O)[nH]1.
What is the InChIKey of 8-bromo-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3H-purino[9,8-a]pyridin-4-one?
The InChIKey is SZTTWQCCKOJGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN6O4S/c1-3-33-17-6-5-15(34(31,32)28-10-8-27(2)9-11-28)12-16(17)20-25-21-19(22(30)26-20)24-18-7-4-14(23)13-29(18)21/h4-7,12-13H,3,8-11H2,1-2H3,(H,25,26,30).
What are the key properties of 8-bromo-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3H-purino[9,8-a]pyridin-4-one?
8-bromo-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3H-purino[9,8-a]pyridin-4-one has a molecular weight of 547.44 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3H-purino[9,8-a]pyridin-4-one is sourced from PubChem (CID 135964422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).