2-(1-adamantyl)-N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]acetamide

C28H33N5O2 — CID 122310571

About 2-(1-adamantyl)-N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]acetamide

2-(1-adamantyl)-N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]acetamide (PubChem CID 122310571) has the molecular formula C28H33N5O2 and a molecular weight of 471.61 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]acetamide.

Molecular Properties

• Compound Name: 2-(1-adamantyl)-N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]acetamide
• PubChem CID: 122310571
• Molecular Formula: C28H33N5O2
• Molecular Weight: 471.61 g/mol
• Exact Mass: 471.26
• IUPAC Name: 2-(1-adamantyl)-N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]acetamide
• SMILES: Cc1cc(C)n(-c2cc(Oc3ccc(NC(=O)CC45CC6CC(CC(C6)C4)C5)cc3)nc(C)n2)n1
• InChI: InChI=1S/C28H33N5O2/c1-17-8-18(2)33(32-17)25-12-27(30-19(3)29-25)35-24-6-4-23(5-7-24)31-26(34)16-28-13-20-9-21(14-28)11-22(10-20)15-28/h4-8,12,20-22H,9-11,13-16H2,1-3H3,(H,31,34)
• InChIKey: PZXZNYZDYZWYAT-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.61
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]acetamide?

The IUPAC name of 2-(1-adamantyl)-N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]acetamide (CID 122310571) is 2-(1-adamantyl)-N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]acetamide.

What is the SMILES notation for 2-(1-adamantyl)-N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]acetamide?

The canonical SMILES for 2-(1-adamantyl)-N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]acetamide is Cc1cc(C)n(-c2cc(Oc3ccc(NC(=O)CC45CC6CC(CC(C6)C4)C5)cc3)nc(C)n2)n1.

What is the InChIKey of 2-(1-adamantyl)-N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]acetamide?

The InChIKey is PZXZNYZDYZWYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2/c1-17-8-18(2)33(32-17)25-12-27(30-19(3)29-25)35-24-6-4-23(5-7-24)31-26(34)16-28-13-20-9-21(14-28)11-22(10-20)15-28/h4-8,12,20-22H,9-11,13-16H2,1-3H3,(H,31,34).

What are the key properties of 2-(1-adamantyl)-N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]acetamide?

2-(1-adamantyl)-N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]acetamide has a molecular weight of 471.61 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantyl)-N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]acetamide is sourced from PubChem (CID 122310571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).