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

C26H28F3N7O4S — CID 135462939

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

5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-2-methyl-3-[4-(trifluoromethyl)phenyl]-6H-pyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 135462939) has the molecular formula C26H28F3N7O4S and a molecular weight of 591.62 g/mol. Its IUPAC name is 5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-2-methyl-3-[4-(trifluoromethyl)phenyl]-6H-pyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-2-methyl-3-[4-(trifluoromethyl)phenyl]-6H-pyrazolo[4,3-d]pyrimidin-7-one
• PubChem CID: 135462939
• Molecular Formula: C26H28F3N7O4S
• Molecular Weight: 591.62 g/mol
• Exact Mass: 591.19
• IUPAC Name: 5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-2-methyl-3-[4-(trifluoromethyl)phenyl]-6H-pyrazolo[4,3-d]pyrimidin-7-one
• SMILES: CCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(-c3ccc(C(F)(F)F)cc3)n(C)nc2c(=O)[nH]1
• InChI: InChI=1S/C26H28F3N7O4S/c1-4-35-10-12-36(13-11-35)41(38,39)18-14-19(25(30-15-18)40-5-2)23-31-20-21(24(37)32-23)33-34(3)22(20)16-6-8-17(9-7-16)26(27,28)29/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,31,32,37)
• InChIKey: IXBACPTXHREZDM-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 126.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.62
LogP ≤ 5	3.13
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]-2-methyl-3-[4-(trifluoromethyl)phenyl]-6H-pyrazolo[4,3-d]pyrimidin-7-one?

The IUPAC name of 5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-2-methyl-3-[4-(trifluoromethyl)phenyl]-6H-pyrazolo[4,3-d]pyrimidin-7-one (CID 135462939) is 5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-2-methyl-3-[4-(trifluoromethyl)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]-2-methyl-3-[4-(trifluoromethyl)phenyl]-6H-pyrazolo[4,3-d]pyrimidin-7-one?

The canonical SMILES for 5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-2-methyl-3-[4-(trifluoromethyl)phenyl]-6H-pyrazolo[4,3-d]pyrimidin-7-one is CCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(-c3ccc(C(F)(F)F)cc3)n(C)nc2c(=O)[nH]1.

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

The InChIKey is IXBACPTXHREZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O4S/c1-4-35-10-12-36(13-11-35)41(38,39)18-14-19(25(30-15-18)40-5-2)23-31-20-21(24(37)32-23)33-34(3)22(20)16-6-8-17(9-7-16)26(27,28)29/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,31,32,37).

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

5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-2-methyl-3-[4-(trifluoromethyl)phenyl]-6H-pyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 591.62 g/mol, XLogP of 3.13, 7 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]-2-methyl-3-[4-(trifluoromethyl)phenyl]-6H-pyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 135462939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).