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

C27H33N7O4S — CID 135540596

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

4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-[3-(1-methylpyrrolidin-2-yl)-2-pyridinyl]benzenesulfonamide (PubChem CID 135540596) has the molecular formula C27H33N7O4S and a molecular weight of 551.67 g/mol. Its IUPAC name is 4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-[3-(1-methylpyrrolidin-2-yl)-2-pyridinyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-[3-(1-methylpyrrolidin-2-yl)-2-pyridinyl]benzenesulfonamide
• PubChem CID: 135540596
• Molecular Formula: C27H33N7O4S
• Molecular Weight: 551.67 g/mol
• Exact Mass: 551.23
• IUPAC Name: 4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-[3-(1-methylpyrrolidin-2-yl)-2-pyridinyl]benzenesulfonamide
• SMILES: CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Nc4ncccc4C4CCCN4C)ccc3OCC)nc12
• InChI: InChI=1S/C27H33N7O4S/c1-5-9-20-23-24(34(4)31-20)27(35)30-26(29-23)19-16-17(12-13-22(19)38-6-2)39(36,37)32-25-18(10-7-14-28-25)21-11-8-15-33(21)3/h7,10,12-14,16,21H,5-6,8-9,11,15H2,1-4H3,(H,28,32)(H,29,30,35)
• InChIKey: NJKIWCUKXXHZFR-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 135.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.67
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-[3-(1-methylpyrrolidin-2-yl)-2-pyridinyl]benzenesulfonamide (CID 135540596) is 4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-[3-(1-methylpyrrolidin-2-yl)-2-pyridinyl]benzenesulfonamide.

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

The canonical SMILES for 4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-[3-(1-methylpyrrolidin-2-yl)-2-pyridinyl]benzenesulfonamide is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Nc4ncccc4C4CCCN4C)ccc3OCC)nc12.

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

The InChIKey is NJKIWCUKXXHZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O4S/c1-5-9-20-23-24(34(4)31-20)27(35)30-26(29-23)19-16-17(12-13-22(19)38-6-2)39(36,37)32-25-18(10-7-14-28-25)21-11-8-15-33(21)3/h7,10,12-14,16,21H,5-6,8-9,11,15H2,1-4H3,(H,28,32)(H,29,30,35).

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

4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-[3-(1-methylpyrrolidin-2-yl)-2-pyridinyl]benzenesulfonamide has a molecular weight of 551.67 g/mol, XLogP of 3.64, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-[3-(1-methylpyrrolidin-2-yl)-2-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 135540596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).