5-[5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-2-ethoxyphenyl]-1-methyl-3-phenyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

C27H30N6O5S — CID 137028871

IUPAC5-[5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-2-ethoxyphenyl]-1-methyl-3-phenyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCCOc1ccc(S(=O)(=O)N2CCCN(C(C)=O)CC2)cc1-c1nc2c(-c3ccccc3)nn(C)c2c(=O)[nH]1
InChIInChI=1S/C27H30N6O5S/c1-4-38-22-12-11-20(39(36,37)33-14-8-13-32(15-16-33)18(2)34)17-21(22)26-28-24-23(19-9-6-5-7-10-19)30-31(3)25(24)27(35)29-26/h5-7,9-12,17H,4,8,13-16H2,1-3H3,(H,28,29,35)
InChIKeyQSLQNROFADXETI-UHFFFAOYSA-N
MW550.64 g/mol
LogP2.63
Rot. Bonds6

About 5-[5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-2-ethoxyphenyl]-1-methyl-3-phenyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

5-[5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-2-ethoxyphenyl]-1-methyl-3-phenyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 137028871) has the molecular formula C27H30N6O5S and a molecular weight of 550.64 g/mol. Its IUPAC name is 5-[5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-2-ethoxyphenyl]-1-methyl-3-phenyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-2-ethoxyphenyl]-1-methyl-3-phenyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID137028871
Molecular FormulaC27H30N6O5S
Molecular Weight550.64 g/mol
Exact Mass550.20
IUPAC Name5-[5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-2-ethoxyphenyl]-1-methyl-3-phenyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCCOc1ccc(S(=O)(=O)N2CCCN(C(C)=O)CC2)cc1-c1nc2c(-c3ccccc3)nn(C)c2c(=O)[nH]1
InChIInChI=1S/C27H30N6O5S/c1-4-38-22-12-11-20(39(36,37)33-14-8-13-32(15-16-33)18(2)34)17-21(22)26-28-24-23(19-9-6-5-7-10-19)30-31(3)25(24)27(35)29-26/h5-7,9-12,17H,4,8,13-16H2,1-3H3,(H,28,29,35)
InChIKeyQSLQNROFADXETI-UHFFFAOYSA-N
XLogP2.63
TPSA130.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.64
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]propane-1,2-dione
CID 162360816
ethyl 4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazine-1-carboxylate
CID 135529005
5-(2-ethoxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135565522
5-[2-ethoxy-5-[4-(2-hydroxyphenyl)piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 136969619
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]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrobromide
CID 135545922
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
4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazine-1-carbaldehyde
CID 135444791
2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3H-quinazolin-4-one
CID 135710760
ethoxy-[[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]methyl]-oxophosphanium
CID 135543114
[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]methyl-methoxyphosphinic acid
CID 142097086
4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-phenylbenzenesulfonamide
CID 135444494

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-2-ethoxyphenyl]-1-methyl-3-phenyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-2-ethoxyphenyl]-1-methyl-3-phenyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 137028871) is 5-[5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-2-ethoxyphenyl]-1-methyl-3-phenyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-[5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-2-ethoxyphenyl]-1-methyl-3-phenyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-2-ethoxyphenyl]-1-methyl-3-phenyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is CCOc1ccc(S(=O)(=O)N2CCCN(C(C)=O)CC2)cc1-c1nc2c(-c3ccccc3)nn(C)c2c(=O)[nH]1.
What is the InChIKey of 5-[5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-2-ethoxyphenyl]-1-methyl-3-phenyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is QSLQNROFADXETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O5S/c1-4-38-22-12-11-20(39(36,37)33-14-8-13-32(15-16-33)18(2)34)17-21(22)26-28-24-23(19-9-6-5-7-10-19)30-31(3)25(24)27(35)29-26/h5-7,9-12,17H,4,8,13-16H2,1-3H3,(H,28,29,35).
What are the key properties of 5-[5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-2-ethoxyphenyl]-1-methyl-3-phenyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
5-[5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-2-ethoxyphenyl]-1-methyl-3-phenyl-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 550.64 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-2-ethoxyphenyl]-1-methyl-3-phenyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 137028871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).