3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-N-hydroxypropanamide

C25H34N6O6S — CID 136985288

About 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-N-hydroxypropanamide

3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-N-hydroxypropanamide (PubChem CID 136985288) has the molecular formula C25H34N6O6S and a molecular weight of 546.65 g/mol. Its IUPAC name is 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-N-hydroxypropanamide.

Molecular Properties

• Compound Name: 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-N-hydroxypropanamide
• PubChem CID: 136985288
• Molecular Formula: C25H34N6O6S
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.23
• IUPAC Name: 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-N-hydroxypropanamide
• SMILES: CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCC(CCC(=O)NO)CC4)ccc3OCC)nc12
• InChI: InChI=1S/C25H34N6O6S/c1-4-6-19-22-23(30(3)28-19)25(33)27-24(26-22)18-15-17(8-9-20(18)37-5-2)38(35,36)31-13-11-16(12-14-31)7-10-21(32)29-34/h8-9,15-16,34H,4-7,10-14H2,1-3H3,(H,29,32)(H,26,27,33)
• InChIKey: BMNKVYUJIMHPQR-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 159.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-N-hydroxypropanamide?

The IUPAC name of 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-N-hydroxypropanamide (CID 136985288) is 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-N-hydroxypropanamide.

What is the SMILES notation for 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-N-hydroxypropanamide?

The canonical SMILES for 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-N-hydroxypropanamide is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCC(CCC(=O)NO)CC4)ccc3OCC)nc12.

What is the InChIKey of 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-N-hydroxypropanamide?

The InChIKey is BMNKVYUJIMHPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O6S/c1-4-6-19-22-23(30(3)28-19)25(33)27-24(26-22)18-15-17(8-9-20(18)37-5-2)38(35,36)31-13-11-16(12-14-31)7-10-21(32)29-34/h8-9,15-16,34H,4-7,10-14H2,1-3H3,(H,29,32)(H,26,27,33).

What are the key properties of 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-N-hydroxypropanamide?

3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-N-hydroxypropanamide has a molecular weight of 546.65 g/mol, XLogP of 2.36, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-N-hydroxypropanamide is sourced from PubChem (CID 136985288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).