[5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-4-yl] icosanoate

C42H68N6O6S — CID 145375777

About [5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-4-yl] icosanoate

[5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-4-yl] icosanoate (PubChem CID 145375777) has the molecular formula C42H68N6O6S and a molecular weight of 785.11 g/mol. Its IUPAC name is [5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-4-yl] icosanoate.

Molecular Properties

• Compound Name: [5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-4-yl] icosanoate
• PubChem CID: 145375777
• Molecular Formula: C42H68N6O6S
• Molecular Weight: 785.11 g/mol
• Exact Mass: 784.49
• IUPAC Name: [5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-4-yl] icosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCC(=O)On1c(-c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2OCC)nc(=O)c2c1c(CCC)nn2C
• InChI: InChI=1S/C42H68N6O6S/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-38(49)54-48-39-36(25-7-2)44-46(5)40(39)42(50)43-41(48)35-33-34(27-28-37(35)53-8-3)55(51,52)47-31-29-45(4)30-32-47/h27-28,33H,6-26,29-32H2,1-5H3
• InChIKey: QJCLWJQNSSAYHV-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 128.86 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	785.11
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-4-yl] icosanoate?

The IUPAC name of [5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-4-yl] icosanoate (CID 145375777) is [5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-4-yl] icosanoate.

What is the SMILES notation for [5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-4-yl] icosanoate?

The canonical SMILES for [5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-4-yl] icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)On1c(-c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2OCC)nc(=O)c2c1c(CCC)nn2C.

What is the InChIKey of [5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-4-yl] icosanoate?

The InChIKey is QJCLWJQNSSAYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H68N6O6S/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-38(49)54-48-39-36(25-7-2)44-46(5)40(39)42(50)43-41(48)35-33-34(27-28-37(35)53-8-3)55(51,52)47-31-29-45(4)30-32-47/h27-28,33H,6-26,29-32H2,1-5H3.

What are the key properties of [5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-4-yl] icosanoate?

[5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-4-yl] icosanoate has a molecular weight of 785.11 g/mol, XLogP of 8.08, 26 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-4-yl] icosanoate is sourced from PubChem (CID 145375777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).