benzenesulfonic acid;5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-(2-methoxyethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one

C29H39N7O8S2 — CID 135564628

About benzenesulfonic acid;5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-(2-methoxyethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one

benzenesulfonic acid;5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-(2-methoxyethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 135564628) has the molecular formula C29H39N7O8S2 and a molecular weight of 677.81 g/mol. Its IUPAC name is benzenesulfonic acid;5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-(2-methoxyethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: benzenesulfonic acid;5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-(2-methoxyethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one
• PubChem CID: 135564628
• Molecular Formula: C29H39N7O8S2
• Molecular Weight: 677.81 g/mol
• Exact Mass: 677.23
• IUPAC Name: benzenesulfonic acid;5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-(2-methoxyethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one
• SMILES: CCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(CC)n(CCOC)nc2c(=O)[nH]1.O=S(=O)(O)c1ccccc1
• InChI: InChI=1S/C23H33N7O5S.C6H6O3S/c1-5-18-19-20(27-30(18)12-13-34-4)22(31)26-21(25-19)17-14-16(15-24-23(17)35-7-3)36(32,33)29-10-8-28(6-2)9-11-29;7-10(8,9)6-4-2-1-3-5-6/h14-15H,5-13H2,1-4H3,(H,25,26,31);1-5H,(H,7,8,9)
• InChIKey: STFRDYSZKVPPQF-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 189.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.81
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-(2-methoxyethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one?

The IUPAC name of benzenesulfonic acid;5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-(2-methoxyethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one (CID 135564628) is benzenesulfonic acid;5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-(2-methoxyethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one.

What is the SMILES notation for benzenesulfonic acid;5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-(2-methoxyethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one?

The canonical SMILES for benzenesulfonic acid;5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-(2-methoxyethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one is CCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(CC)n(CCOC)nc2c(=O)[nH]1.O=S(=O)(O)c1ccccc1.

What is the InChIKey of benzenesulfonic acid;5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-(2-methoxyethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one?

The InChIKey is STFRDYSZKVPPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7O5S.C6H6O3S/c1-5-18-19-20(27-30(18)12-13-34-4)22(31)26-21(25-19)17-14-16(15-24-23(17)35-7-3)36(32,33)29-10-8-28(6-2)9-11-29;7-10(8,9)6-4-2-1-3-5-6/h14-15H,5-13H2,1-4H3,(H,25,26,31);1-5H,(H,7,8,9).

What are the key properties of benzenesulfonic acid;5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-(2-methoxyethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one?

benzenesulfonic acid;5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-(2-methoxyethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 677.81 g/mol, XLogP of 2.05, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzenesulfonic acid;5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-(2-methoxyethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 135564628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).