[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

C23H33N6O7PS — CID 142097086

About [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

[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 (PubChem CID 142097086) has the molecular formula C23H33N6O7PS and a molecular weight of 568.59 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 142097086
• Molecular Formula: C23H33N6O7PS
• Molecular Weight: 568.59 g/mol
• Exact Mass: 568.19
• IUPAC Name: [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
• SMILES: CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CP(=O)(O)OC)CC4)ccc3OCC)nc12
• InChI: InChI=1S/C23H33N6O7PS/c1-5-7-18-20-21(27(3)26-18)23(30)25-22(24-20)17-14-16(8-9-19(17)36-6-2)38(33,34)29-12-10-28(11-13-29)15-37(31,32)35-4/h8-9,14H,5-7,10-13,15H2,1-4H3,(H,31,32)(H,24,25,30)
• InChIKey: UGKCJHOLBBWVED-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 159.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.59
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CP(=O)(O)OC)CC4)ccc3OCC)nc12.

What is the InChIKey of [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?

The InChIKey is UGKCJHOLBBWVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N6O7PS/c1-5-7-18-20-21(27(3)26-18)23(30)25-22(24-20)17-14-16(8-9-19(17)36-6-2)38(33,34)29-12-10-28(11-13-29)15-37(31,32)35-4/h8-9,14H,5-7,10-13,15H2,1-4H3,(H,31,32)(H,24,25,30).

What are the key properties of [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?

[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 has a molecular weight of 568.59 g/mol, XLogP of 1.77, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 142097086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).