N-(2-anilinoethyl)-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide

C25H30N6O4S — CID 135898910

About N-(2-anilinoethyl)-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide

N-(2-anilinoethyl)-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide (PubChem CID 135898910) has the molecular formula C25H30N6O4S and a molecular weight of 510.62 g/mol. Its IUPAC name is N-(2-anilinoethyl)-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-(2-anilinoethyl)-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide
• PubChem CID: 135898910
• Molecular Formula: C25H30N6O4S
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.20
• IUPAC Name: N-(2-anilinoethyl)-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide
• SMILES: CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCNc4ccccc4)ccc3OCC)nc12
• InChI: InChI=1S/C25H30N6O4S/c1-4-9-20-22-23(31(3)30-20)25(32)29-24(28-22)19-16-18(12-13-21(19)35-5-2)36(33,34)27-15-14-26-17-10-7-6-8-11-17/h6-8,10-13,16,26-27H,4-5,9,14-15H2,1-3H3,(H,28,29,32)
• InChIKey: DDDBSNBQLYVDKA-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 131.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-anilinoethyl)-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide?

The IUPAC name of N-(2-anilinoethyl)-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide (CID 135898910) is N-(2-anilinoethyl)-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide.

What is the SMILES notation for N-(2-anilinoethyl)-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide?

The canonical SMILES for N-(2-anilinoethyl)-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCNc4ccccc4)ccc3OCC)nc12.

What is the InChIKey of N-(2-anilinoethyl)-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide?

The InChIKey is DDDBSNBQLYVDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O4S/c1-4-9-20-22-23(31(3)30-20)25(32)29-24(28-22)19-16-18(12-13-21(19)35-5-2)36(33,34)27-15-14-26-17-10-7-6-8-11-17/h6-8,10-13,16,26-27H,4-5,9,14-15H2,1-3H3,(H,28,29,32).

What are the key properties of N-(2-anilinoethyl)-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide?

N-(2-anilinoethyl)-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide has a molecular weight of 510.62 g/mol, XLogP of 3.07, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-anilinoethyl)-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide is sourced from PubChem (CID 135898910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).