N-[2-[1-(4-fluorophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(2-methylphenoxy)acetamide

C24H26FN7O3 — CID 74415579

About N-[2-[1-(4-fluorophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(2-methylphenoxy)acetamide

N-[2-[1-(4-fluorophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(2-methylphenoxy)acetamide (PubChem CID 74415579) has the molecular formula C24H26FN7O3 and a molecular weight of 479.52 g/mol. Its IUPAC name is N-[2-[1-(4-fluorophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(2-methylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[2-[1-(4-fluorophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(2-methylphenoxy)acetamide
• PubChem CID: 74415579
• Molecular Formula: C24H26FN7O3
• Molecular Weight: 479.52 g/mol
• Exact Mass: 479.21
• IUPAC Name: N-[2-[1-(4-fluorophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(2-methylphenoxy)acetamide
• SMILES: Cc1cc(NC(=O)COc2ccccc2C)n(C2NC(=O)C3CNN(c4ccc(F)cc4)C3N2)n1
• InChI: InChI=1S/C24H26FN7O3/c1-14-5-3-4-6-19(14)35-13-21(33)27-20-11-15(2)30-32(20)24-28-22-18(23(34)29-24)12-26-31(22)17-9-7-16(25)8-10-17/h3-11,18,22,24,26,28H,12-13H2,1-2H3,(H,27,33)(H,29,34)
• InChIKey: YVKMUSMEWCXVJI-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 112.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.52
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(4-fluorophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(2-methylphenoxy)acetamide?

The IUPAC name of N-[2-[1-(4-fluorophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(2-methylphenoxy)acetamide (CID 74415579) is N-[2-[1-(4-fluorophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(2-methylphenoxy)acetamide.

What is the SMILES notation for N-[2-[1-(4-fluorophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(2-methylphenoxy)acetamide?

The canonical SMILES for N-[2-[1-(4-fluorophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(2-methylphenoxy)acetamide is Cc1cc(NC(=O)COc2ccccc2C)n(C2NC(=O)C3CNN(c4ccc(F)cc4)C3N2)n1.

What is the InChIKey of N-[2-[1-(4-fluorophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(2-methylphenoxy)acetamide?

The InChIKey is YVKMUSMEWCXVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN7O3/c1-14-5-3-4-6-19(14)35-13-21(33)27-20-11-15(2)30-32(20)24-28-22-18(23(34)29-24)12-26-31(22)17-9-7-16(25)8-10-17/h3-11,18,22,24,26,28H,12-13H2,1-2H3,(H,27,33)(H,29,34).

What are the key properties of N-[2-[1-(4-fluorophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(2-methylphenoxy)acetamide?

N-[2-[1-(4-fluorophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(2-methylphenoxy)acetamide has a molecular weight of 479.52 g/mol, XLogP of 1.80, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-(4-fluorophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(2-methylphenoxy)acetamide is sourced from PubChem (CID 74415579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).