3-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]-N-hydroxypropanamide

C27H38N6O6S — CID 162443984

About 3-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]-N-hydroxypropanamide

3-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]-N-hydroxypropanamide (PubChem CID 162443984) has the molecular formula C27H38N6O6S and a molecular weight of 574.70 g/mol. Its IUPAC name is 3-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]-N-hydroxypropanamide.

Molecular Properties

• Compound Name: 3-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]-N-hydroxypropanamide
• PubChem CID: 162443984
• Molecular Formula: C27H38N6O6S
• Molecular Weight: 574.70 g/mol
• Exact Mass: 574.26
• IUPAC Name: 3-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]-N-hydroxypropanamide
• SMILES: CCCOc1ccc(S(=O)(=O)N2CCN(CCC(=O)NO)CC2)cc1-c1nc2c(CCC)cn(CC)c2c(=O)[nH]1
• InChI: InChI=1S/C27H38N6O6S/c1-4-7-19-18-32(6-3)25-24(19)28-26(29-27(25)35)21-17-20(8-9-22(21)39-16-5-2)40(37,38)33-14-12-31(13-15-33)11-10-23(34)30-36/h8-9,17-18,36H,4-7,10-16H2,1-3H3,(H,30,34)(H,28,29,35)
• InChIKey: BXQNHLFHWWKNTO-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 149.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.70
LogP ≤ 5	2.35
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-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]-N-hydroxypropanamide?

The IUPAC name of 3-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]-N-hydroxypropanamide (CID 162443984) is 3-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]-N-hydroxypropanamide.

What is the SMILES notation for 3-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]-N-hydroxypropanamide?

The canonical SMILES for 3-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]-N-hydroxypropanamide is CCCOc1ccc(S(=O)(=O)N2CCN(CCC(=O)NO)CC2)cc1-c1nc2c(CCC)cn(CC)c2c(=O)[nH]1.

What is the InChIKey of 3-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]-N-hydroxypropanamide?

The InChIKey is BXQNHLFHWWKNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O6S/c1-4-7-19-18-32(6-3)25-24(19)28-26(29-27(25)35)21-17-20(8-9-22(21)39-16-5-2)40(37,38)33-14-12-31(13-15-33)11-10-23(34)30-36/h8-9,17-18,36H,4-7,10-16H2,1-3H3,(H,30,34)(H,28,29,35).

What are the key properties of 3-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]-N-hydroxypropanamide?

3-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]-N-hydroxypropanamide has a molecular weight of 574.70 g/mol, XLogP of 2.35, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]-N-hydroxypropanamide is sourced from PubChem (CID 162443984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).