5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-phenyl-6H-pyrazolo[4,3-d]pyrimidin-7-one

C26H31N7O4S — CID 135469678

About 5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-phenyl-6H-pyrazolo[4,3-d]pyrimidin-7-one

5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-phenyl-6H-pyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 135469678) has the molecular formula C26H31N7O4S and a molecular weight of 537.65 g/mol. Its IUPAC name is 5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-phenyl-6H-pyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-phenyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
• PubChem CID: 135469678
• Molecular Formula: C26H31N7O4S
• Molecular Weight: 537.65 g/mol
• Exact Mass: 537.22
• IUPAC Name: 5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-phenyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
• SMILES: CCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(CC)n(-c3ccccc3)nc2c(=O)[nH]1
• InChI: InChI=1S/C26H31N7O4S/c1-4-21-22-23(30-33(21)18-10-8-7-9-11-18)25(34)29-24(28-22)20-16-19(17-27-26(20)37-6-3)38(35,36)32-14-12-31(5-2)13-15-32/h7-11,16-17H,4-6,12-15H2,1-3H3,(H,28,29,34)
• InChIKey: NMEFXGPLRHHGTK-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 126.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.65
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-phenyl-6H-pyrazolo[4,3-d]pyrimidin-7-one?

The IUPAC name of 5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-phenyl-6H-pyrazolo[4,3-d]pyrimidin-7-one (CID 135469678) is 5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-phenyl-6H-pyrazolo[4,3-d]pyrimidin-7-one.

What is the SMILES notation for 5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-phenyl-6H-pyrazolo[4,3-d]pyrimidin-7-one?

The canonical SMILES for 5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-phenyl-6H-pyrazolo[4,3-d]pyrimidin-7-one is CCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(CC)n(-c3ccccc3)nc2c(=O)[nH]1.

What is the InChIKey of 5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-phenyl-6H-pyrazolo[4,3-d]pyrimidin-7-one?

The InChIKey is NMEFXGPLRHHGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O4S/c1-4-21-22-23(30-33(21)18-10-8-7-9-11-18)25(34)29-24(28-22)20-16-19(17-27-26(20)37-6-3)38(35,36)32-14-12-31(5-2)13-15-32/h7-11,16-17H,4-6,12-15H2,1-3H3,(H,28,29,34).

What are the key properties of 5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-phenyl-6H-pyrazolo[4,3-d]pyrimidin-7-one?

5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-phenyl-6H-pyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 537.65 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-phenyl-6H-pyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 135469678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).