4-butoxy-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]benzamide

C26H24FN7O2 — CID 18570155

About 4-butoxy-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]benzamide

4-butoxy-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]benzamide (PubChem CID 18570155) has the molecular formula C26H24FN7O2 and a molecular weight of 485.52 g/mol. Its IUPAC name is 4-butoxy-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-butoxy-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]benzamide
• PubChem CID: 18570155
• Molecular Formula: C26H24FN7O2
• Molecular Weight: 485.52 g/mol
• Exact Mass: 485.20
• IUPAC Name: 4-butoxy-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]benzamide
• SMILES: CCCCOc1ccc(C(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2ccc(F)cc2)cc1
• InChI: InChI=1S/C26H24FN7O2/c1-3-4-13-36-21-11-5-18(6-12-21)26(35)31-23-14-17(2)32-34(23)25-22-15-30-33(24(22)28-16-29-25)20-9-7-19(27)8-10-20/h5-12,14-16H,3-4,13H2,1-2H3,(H,31,35)
• InChIKey: YJMKLHAHNBFKIQ-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 99.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.52
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]benzamide?

The IUPAC name of 4-butoxy-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]benzamide (CID 18570155) is 4-butoxy-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]benzamide.

What is the SMILES notation for 4-butoxy-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]benzamide?

The canonical SMILES for 4-butoxy-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]benzamide is CCCCOc1ccc(C(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2ccc(F)cc2)cc1.

What is the InChIKey of 4-butoxy-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]benzamide?

The InChIKey is YJMKLHAHNBFKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN7O2/c1-3-4-13-36-21-11-5-18(6-12-21)26(35)31-23-14-17(2)32-34(23)25-22-15-30-33(24(22)28-16-29-25)20-9-7-19(27)8-10-20/h5-12,14-16H,3-4,13H2,1-2H3,(H,31,35).

What are the key properties of 4-butoxy-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]benzamide?

4-butoxy-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]benzamide has a molecular weight of 485.52 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butoxy-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]benzamide is sourced from PubChem (CID 18570155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).