5-[2-ethoxy-5-[4-(2-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

C28H34N6O4S — CID 135898913

IUPAC5-[2-ethoxy-5-[4-(2-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(c5ccccc5C)CC4)ccc3OCC)nc12
InChIInChI=1S/C28H34N6O4S/c1-5-9-22-25-26(32(4)31-22)28(35)30-27(29-25)21-18-20(12-13-24(21)38-6-2)39(36,37)34-16-14-33(15-17-34)23-11-8-7-10-19(23)3/h7-8,10-13,18H,5-6,9,14-17H2,1-4H3,(H,29,30,35)
InChIKeyHRSKABSDNJIQSH-UHFFFAOYSA-N
MW550.69 g/mol
LogP3.49
Rot. Bonds8

About 5-[2-ethoxy-5-[4-(2-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

5-[2-ethoxy-5-[4-(2-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 135898913) has the molecular formula C28H34N6O4S and a molecular weight of 550.69 g/mol. Its IUPAC name is 5-[2-ethoxy-5-[4-(2-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[2-ethoxy-5-[4-(2-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID135898913
Molecular FormulaC28H34N6O4S
Molecular Weight550.69 g/mol
Exact Mass550.24
IUPAC Name5-[2-ethoxy-5-[4-(2-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(c5ccccc5C)CC4)ccc3OCC)nc12
InChIInChI=1S/C28H34N6O4S/c1-5-9-22-25-26(32(4)31-22)28(35)30-27(29-25)21-18-20(12-13-24(21)38-6-2)39(36,37)34-16-14-33(15-17-34)23-11-8-7-10-19(23)3/h7-8,10-13,18H,5-6,9,14-17H2,1-4H3,(H,29,30,35)
InChIKeyHRSKABSDNJIQSH-UHFFFAOYSA-N
XLogP3.49
TPSA113.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.69
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-ethoxy-5-[4-(2-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[2-ethoxy-5-[4-(2-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 135898913) is 5-[2-ethoxy-5-[4-(2-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-[2-ethoxy-5-[4-(2-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[2-ethoxy-5-[4-(2-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(c5ccccc5C)CC4)ccc3OCC)nc12.
What is the InChIKey of 5-[2-ethoxy-5-[4-(2-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is HRSKABSDNJIQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O4S/c1-5-9-22-25-26(32(4)31-22)28(35)30-27(29-25)21-18-20(12-13-24(21)38-6-2)39(36,37)34-16-14-33(15-17-34)23-11-8-7-10-19(23)3/h7-8,10-13,18H,5-6,9,14-17H2,1-4H3,(H,29,30,35).
What are the key properties of 5-[2-ethoxy-5-[4-(2-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
5-[2-ethoxy-5-[4-(2-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 550.69 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-ethoxy-5-[4-(2-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135898913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).