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

C25H30N8O4S — CID 136969625

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

5-[2-ethoxy-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 136969625) has the molecular formula C25H30N8O4S and a molecular weight of 538.63 g/mol. Its IUPAC name is 5-[2-ethoxy-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-[2-ethoxy-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 136969625
• Molecular Formula: C25H30N8O4S
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.21
• IUPAC Name: 5-[2-ethoxy-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
• SMILES: CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(c5ncccn5)CC4)ccc3OCC)nc12
• InChI: InChI=1S/C25H30N8O4S/c1-4-7-19-21-22(31(3)30-19)24(34)29-23(28-21)18-16-17(8-9-20(18)37-5-2)38(35,36)33-14-12-32(13-15-33)25-26-10-6-11-27-25/h6,8-11,16H,4-5,7,12-15H2,1-3H3,(H,28,29,34)
• InChIKey: LBYSWKRJZALWJP-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 139.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[2-ethoxy-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 5-[2-ethoxy-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 136969625) is 5-[2-ethoxy-5-(4-pyrimidin-2-ylpiperazin-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-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 5-[2-ethoxy-5-(4-pyrimidin-2-ylpiperazin-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(c5ncccn5)CC4)ccc3OCC)nc12.

What is the InChIKey of 5-[2-ethoxy-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?

The InChIKey is LBYSWKRJZALWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O4S/c1-4-7-19-21-22(31(3)30-19)24(34)29-23(28-21)18-16-17(8-9-20(18)37-5-2)38(35,36)33-14-12-32(13-15-33)25-26-10-6-11-27-25/h6,8-11,16H,4-5,7,12-15H2,1-3H3,(H,28,29,34).

What are the key properties of 5-[2-ethoxy-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?

5-[2-ethoxy-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 538.63 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-ethoxy-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 136969625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).