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

C26H38N8O4S — CID 135536977

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

5-[2-butoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-(1-methylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 135536977) has the molecular formula C26H38N8O4S and a molecular weight of 558.71 g/mol. Its IUPAC name is 5-[2-butoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-(1-methylazetidin-3-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-methylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one
• PubChem CID: 135536977
• Molecular Formula: C26H38N8O4S
• Molecular Weight: 558.71 g/mol
• Exact Mass: 558.27
• IUPAC Name: 5-[2-butoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-(1-methylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one
• SMILES: CCCCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(CC)n(C3CN(C)C3)nc2c(=O)[nH]1
• InChI: InChI=1S/C26H38N8O4S/c1-5-8-13-38-26-20(14-19(15-27-26)39(36,37)33-11-9-32(7-3)10-12-33)24-28-22-21(6-2)34(18-16-31(4)17-18)30-23(22)25(35)29-24/h14-15,18H,5-13,16-17H2,1-4H3,(H,28,29,35)
• InChIKey: COVMDAYFLBAMRZ-UHFFFAOYSA-N
• XLogP: 1.74
• TPSA: 129.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.71
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-methylazetidin-3-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-methylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one (CID 135536977) is 5-[2-butoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-(1-methylazetidin-3-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-methylazetidin-3-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-methylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one is CCCCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(CC)n(C3CN(C)C3)nc2c(=O)[nH]1.

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

The InChIKey is COVMDAYFLBAMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N8O4S/c1-5-8-13-38-26-20(14-19(15-27-26)39(36,37)33-11-9-32(7-3)10-12-33)24-28-22-21(6-2)34(18-16-31(4)17-18)30-23(22)25(35)29-24/h14-15,18H,5-13,16-17H2,1-4H3,(H,28,29,35).

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

5-[2-butoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-(1-methylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 558.71 g/mol, XLogP of 1.74, 10 rotatable bonds, 1 hydrogen bond donors, and 10 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-methylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 135536977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).