5-[2-butoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-(1-methylsulfonylpiperidin-4-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one

C28H42N8O6S2 — CID 135790105

About 5-[2-butoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-(1-methylsulfonylpiperidin-4-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one

5-[2-butoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-(1-methylsulfonylpiperidin-4-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 135790105) has the molecular formula C28H42N8O6S2 and a molecular weight of 650.83 g/mol. Its IUPAC name is 5-[2-butoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-(1-methylsulfonylpiperidin-4-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-[2-butoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-(1-methylsulfonylpiperidin-4-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one
• PubChem CID: 135790105
• Molecular Formula: C28H42N8O6S2
• Molecular Weight: 650.83 g/mol
• Exact Mass: 650.27
• IUPAC Name: 5-[2-butoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-(1-methylsulfonylpiperidin-4-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one
• SMILES: CCCCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(CC)n(C3CCN(S(C)(=O)=O)CC3)nc2c(=O)[nH]1
• InChI: InChI=1S/C28H42N8O6S2/c1-5-8-17-42-28-22(18-21(19-29-28)44(40,41)35-15-13-33(7-3)14-16-35)26-30-24-23(6-2)36(32-25(24)27(37)31-26)20-9-11-34(12-10-20)43(4,38)39/h18-20H,5-17H2,1-4H3,(H,30,31,37)
• InChIKey: XHEWFWLSKNTLNI-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 163.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.83
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[2-butoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-(1-methylsulfonylpiperidin-4-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one (CID 135790105) is 5-[2-butoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-(1-methylsulfonylpiperidin-4-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one.

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

The canonical SMILES for 5-[2-butoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-(1-methylsulfonylpiperidin-4-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one is CCCCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(CC)n(C3CCN(S(C)(=O)=O)CC3)nc2c(=O)[nH]1.

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

The InChIKey is XHEWFWLSKNTLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N8O6S2/c1-5-8-17-42-28-22(18-21(19-29-28)44(40,41)35-15-13-33(7-3)14-16-35)26-30-24-23(6-2)36(32-25(24)27(37)31-26)20-9-11-34(12-10-20)43(4,38)39/h18-20H,5-17H2,1-4H3,(H,30,31,37).

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

5-[2-butoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-(1-methylsulfonylpiperidin-4-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 650.83 g/mol, XLogP of 1.85, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-butoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-(1-methylsulfonylpiperidin-4-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 135790105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).