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

C25H36N6O5S — CID 154699990

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

4-(3-hydroxypropoxy)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide (PubChem CID 154699990) has the molecular formula C25H36N6O5S and a molecular weight of 532.67 g/mol. Its IUPAC name is 4-(3-hydroxypropoxy)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-(3-hydroxypropoxy)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide
• PubChem CID: 154699990
• Molecular Formula: C25H36N6O5S
• Molecular Weight: 532.67 g/mol
• Exact Mass: 532.25
• IUPAC Name: 4-(3-hydroxypropoxy)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide
• SMILES: CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCC4CCCN4C)ccc3OCCCO)nc12
• InChI: InChI=1S/C25H36N6O5S/c1-4-7-20-22-23(31(3)29-20)25(33)28-24(27-22)19-16-18(9-10-21(19)36-15-6-14-32)37(34,35)26-12-11-17-8-5-13-30(17)2/h9-10,16-17,26,32H,4-8,11-15H2,1-3H3,(H,27,28,33)
• InChIKey: UJBLEAFWMWIAOV-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 142.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.67
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-(3-hydroxypropoxy)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide (CID 154699990) is 4-(3-hydroxypropoxy)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide.

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

The canonical SMILES for 4-(3-hydroxypropoxy)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCC4CCCN4C)ccc3OCCCO)nc12.

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

The InChIKey is UJBLEAFWMWIAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O5S/c1-4-7-20-22-23(31(3)29-20)25(33)28-24(27-22)19-16-18(9-10-21(19)36-15-6-14-32)37(34,35)26-12-11-17-8-5-13-30(17)2/h9-10,16-17,26,32H,4-8,11-15H2,1-3H3,(H,27,28,33).

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

4-(3-hydroxypropoxy)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide has a molecular weight of 532.67 g/mol, XLogP of 1.80, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-hydroxypropoxy)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 154699990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).