ethoxy-[[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]methyl]phosphinic acid

C26H38N5O7PS — CID 135506388

About ethoxy-[[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]methyl]phosphinic acid

ethoxy-[[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]methyl]phosphinic acid (PubChem CID 135506388) has the molecular formula C26H38N5O7PS and a molecular weight of 595.66 g/mol. Its IUPAC name is ethoxy-[[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]methyl]phosphinic acid.

Molecular Properties

• Compound Name: ethoxy-[[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]methyl]phosphinic acid
• PubChem CID: 135506388
• Molecular Formula: C26H38N5O7PS
• Molecular Weight: 595.66 g/mol
• Exact Mass: 595.22
• IUPAC Name: ethoxy-[[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]methyl]phosphinic acid
• SMILES: CCCOc1ccc(S(=O)(=O)N2CCC(CP(=O)(O)OCC)CC2)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1
• InChI: InChI=1S/C26H38N5O7PS/c1-5-8-21-23-24(30(4)29-21)26(32)28-25(27-23)20-16-19(9-10-22(20)37-15-6-2)40(35,36)31-13-11-18(12-14-31)17-39(33,34)38-7-3/h9-10,16,18H,5-8,11-15,17H2,1-4H3,(H,33,34)(H,27,28,32)
• InChIKey: WUUHQGRDQLQCMN-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 156.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.66
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethoxy-[[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]methyl]phosphinic acid?

The IUPAC name of ethoxy-[[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]methyl]phosphinic acid (CID 135506388) is ethoxy-[[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]methyl]phosphinic acid.

What is the SMILES notation for ethoxy-[[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]methyl]phosphinic acid?

The canonical SMILES for ethoxy-[[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]methyl]phosphinic acid is CCCOc1ccc(S(=O)(=O)N2CCC(CP(=O)(O)OCC)CC2)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1.

What is the InChIKey of ethoxy-[[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]methyl]phosphinic acid?

The InChIKey is WUUHQGRDQLQCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N5O7PS/c1-5-8-21-23-24(30(4)29-21)26(32)28-25(27-23)20-16-19(9-10-22(20)37-15-6-2)40(35,36)31-13-11-18(12-14-31)17-39(33,34)38-7-3/h9-10,16,18H,5-8,11-15,17H2,1-4H3,(H,33,34)(H,27,28,32).

What are the key properties of ethoxy-[[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]methyl]phosphinic acid?

ethoxy-[[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]methyl]phosphinic acid has a molecular weight of 595.66 g/mol, XLogP of 3.69, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethoxy-[[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]methyl]phosphinic acid is sourced from PubChem (CID 135506388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).