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

C27H32N6O5S — CID 136969619

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

5-[2-ethoxy-5-[4-(2-hydroxyphenyl)piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 136969619) has the molecular formula C27H32N6O5S and a molecular weight of 552.66 g/mol. Its IUPAC name is 5-[2-ethoxy-5-[4-(2-hydroxyphenyl)piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-[2-ethoxy-5-[4-(2-hydroxyphenyl)piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 136969619
• Molecular Formula: C27H32N6O5S
• Molecular Weight: 552.66 g/mol
• Exact Mass: 552.22
• IUPAC Name: 5-[2-ethoxy-5-[4-(2-hydroxyphenyl)piperazin-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(c5ccccc5O)CC4)ccc3OCC)nc12
• InChI: InChI=1S/C27H32N6O5S/c1-4-8-20-24-25(31(3)30-20)27(35)29-26(28-24)19-17-18(11-12-23(19)38-5-2)39(36,37)33-15-13-32(14-16-33)21-9-6-7-10-22(21)34/h6-7,9-12,17,34H,4-5,8,13-16H2,1-3H3,(H,28,29,35)
• InChIKey: ZANCCAUXHKCZTC-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 133.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.66
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[2-ethoxy-5-[4-(2-hydroxyphenyl)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-hydroxyphenyl)piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 136969619) is 5-[2-ethoxy-5-[4-(2-hydroxyphenyl)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-hydroxyphenyl)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-hydroxyphenyl)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(c5ccccc5O)CC4)ccc3OCC)nc12.

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

The InChIKey is ZANCCAUXHKCZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O5S/c1-4-8-20-24-25(31(3)30-20)27(35)29-26(28-24)19-17-18(11-12-23(19)38-5-2)39(36,37)33-15-13-32(14-16-33)21-9-6-7-10-22(21)34/h6-7,9-12,17,34H,4-5,8,13-16H2,1-3H3,(H,28,29,35).

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

5-[2-ethoxy-5-[4-(2-hydroxyphenyl)piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 552.66 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-ethoxy-5-[4-(2-hydroxyphenyl)piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 136969619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).