5-[2-ethoxy-5-(4-methyl-2-sulfonylpiperazin-1-yl)sulfonylphenyl]-4-ethyl-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-one

C24H32N6O6S2 — CID 154586020

About 5-[2-ethoxy-5-(4-methyl-2-sulfonylpiperazin-1-yl)sulfonylphenyl]-4-ethyl-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-one

5-[2-ethoxy-5-(4-methyl-2-sulfonylpiperazin-1-yl)sulfonylphenyl]-4-ethyl-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 154586020) has the molecular formula C24H32N6O6S2 and a molecular weight of 564.69 g/mol. Its IUPAC name is 5-[2-ethoxy-5-(4-methyl-2-sulfonylpiperazin-1-yl)sulfonylphenyl]-4-ethyl-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-[2-ethoxy-5-(4-methyl-2-sulfonylpiperazin-1-yl)sulfonylphenyl]-4-ethyl-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 154586020
• Molecular Formula: C24H32N6O6S2
• Molecular Weight: 564.69 g/mol
• Exact Mass: 564.18
• IUPAC Name: 5-[2-ethoxy-5-(4-methyl-2-sulfonylpiperazin-1-yl)sulfonylphenyl]-4-ethyl-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-one
• SMILES: CCCc1nn(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(C)CC4=S(=O)=O)ccc3OCC)n(CC)c12
• InChI: InChI=1S/C24H32N6O6S2/c1-6-9-18-21-22(28(5)26-18)24(31)25-23(29(21)7-2)17-14-16(10-11-19(17)36-8-3)38(34,35)30-13-12-27(4)15-20(30)37(32)33/h10-11,14H,6-9,12-13,15H2,1-5H3
• InChIKey: DGBJTWPTIWRLIH-UHFFFAOYSA-N
• XLogP: 1.11
• TPSA: 136.70 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-ethoxy-5-(4-methyl-2-sulfonylpiperazin-1-yl)sulfonylphenyl]-4-ethyl-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 5-[2-ethoxy-5-(4-methyl-2-sulfonylpiperazin-1-yl)sulfonylphenyl]-4-ethyl-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-one (CID 154586020) is 5-[2-ethoxy-5-(4-methyl-2-sulfonylpiperazin-1-yl)sulfonylphenyl]-4-ethyl-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 5-[2-ethoxy-5-(4-methyl-2-sulfonylpiperazin-1-yl)sulfonylphenyl]-4-ethyl-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 5-[2-ethoxy-5-(4-methyl-2-sulfonylpiperazin-1-yl)sulfonylphenyl]-4-ethyl-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-one is CCCc1nn(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(C)CC4=S(=O)=O)ccc3OCC)n(CC)c12.

What is the InChIKey of 5-[2-ethoxy-5-(4-methyl-2-sulfonylpiperazin-1-yl)sulfonylphenyl]-4-ethyl-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-one?

The InChIKey is DGBJTWPTIWRLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O6S2/c1-6-9-18-21-22(28(5)26-18)24(31)25-23(29(21)7-2)17-14-16(10-11-19(17)36-8-3)38(34,35)30-13-12-27(4)15-20(30)37(32)33/h10-11,14H,6-9,12-13,15H2,1-5H3.

What are the key properties of 5-[2-ethoxy-5-(4-methyl-2-sulfonylpiperazin-1-yl)sulfonylphenyl]-4-ethyl-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-one?

5-[2-ethoxy-5-(4-methyl-2-sulfonylpiperazin-1-yl)sulfonylphenyl]-4-ethyl-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 564.69 g/mol, XLogP of 1.11, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-ethoxy-5-(4-methyl-2-sulfonylpiperazin-1-yl)sulfonylphenyl]-4-ethyl-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 154586020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).