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

C35H54N6O6S — CID 145375767

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

[5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-4-yl] tridecanoate (PubChem CID 145375767) has the molecular formula C35H54N6O6S and a molecular weight of 686.92 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] tridecanoate.

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] tridecanoate
• PubChem CID: 145375767
• Molecular Formula: C35H54N6O6S
• Molecular Weight: 686.92 g/mol
• Exact Mass: 686.38
• IUPAC Name: [5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-4-yl] tridecanoate
• SMILES: CCCCCCCCCCCCC(=O)On1c(-c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2OCC)nc(=O)c2c1c(CCC)nn2C
• InChI: InChI=1S/C35H54N6O6S/c1-6-9-10-11-12-13-14-15-16-17-19-31(42)47-41-32-29(18-7-2)37-39(5)33(32)35(43)36-34(41)28-26-27(20-21-30(28)46-8-3)48(44,45)40-24-22-38(4)23-25-40/h20-21,26H,6-19,22-25H2,1-5H3
• InChIKey: UIMHXWQHKYTLRI-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 128.86 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	686.92
LogP ≤ 5	5.35
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] tridecanoate?

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] tridecanoate (CID 145375767) is [5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-4-yl] tridecanoate.

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] tridecanoate?

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] tridecanoate is CCCCCCCCCCCCC(=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] tridecanoate?

The InChIKey is UIMHXWQHKYTLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54N6O6S/c1-6-9-10-11-12-13-14-15-16-17-19-31(42)47-41-32-29(18-7-2)37-39(5)33(32)35(43)36-34(41)28-26-27(20-21-30(28)46-8-3)48(44,45)40-24-22-38(4)23-25-40/h20-21,26H,6-19,22-25H2,1-5H3.

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] tridecanoate?

[5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-4-yl] tridecanoate has a molecular weight of 686.92 g/mol, XLogP of 5.35, 19 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] tridecanoate is sourced from PubChem (CID 145375767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).