2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]-1-(4-methylphenyl)ethanone

C₂₃H₂₀N₈O — CID 53322860

About 2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]-1-(4-methylphenyl)ethanone

2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]-1-(4-methylphenyl)ethanone (PubChem CID 53322860) has the molecular formula C₂₃H₂₀N₈O and a molecular weight of 424.47 g/mol. Its IUPAC name is 2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]-1-(4-methylphenyl)ethanone.

Molecular Properties

• Compound Name: 2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]-1-(4-methylphenyl)ethanone
• PubChem CID: 53322860
• Molecular Formula: C₂₃H₂₀N₈O
• Molecular Weight: 424.47 g/mol
• Exact Mass: 424.18
• IUPAC Name: 2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]-1-(4-methylphenyl)ethanone
• SMILES: Cc1ccc(C(=O)Cn2cc(Cn3nc(-c4ccccc4)c4c(N)ncnc43)nn2)cc1
• InChI: InChI=1S/C23H20N8O/c1-15-7-9-16(10-8-15)19(32)13-30-11-18(27-29-30)12-31-23-20(22(24)25-14-26-23)21(28-31)17-5-3-2-4-6-17/h2-11,14H,12-13H2,1H3,(H2,24,25,26)
• InChIKey: UOINOEXGVIMYLU-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 117.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.47
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]-1-(4-methylphenyl)ethanone?

The IUPAC name of 2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]-1-(4-methylphenyl)ethanone (CID 53322860) is 2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]-1-(4-methylphenyl)ethanone.

What is the SMILES notation for 2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]-1-(4-methylphenyl)ethanone?

The canonical SMILES for 2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]-1-(4-methylphenyl)ethanone is Cc1ccc(C(=O)Cn2cc(Cn3nc(-c4ccccc4)c4c(N)ncnc43)nn2)cc1.

What is the InChIKey of 2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]-1-(4-methylphenyl)ethanone?

The InChIKey is UOINOEXGVIMYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N8O/c1-15-7-9-16(10-8-15)19(32)13-30-11-18(27-29-30)12-31-23-20(22(24)25-14-26-23)21(28-31)17-5-3-2-4-6-17/h2-11,14H,12-13H2,1H3,(H2,24,25,26).

What are the key properties of 2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]-1-(4-methylphenyl)ethanone?

2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]-1-(4-methylphenyl)ethanone has a molecular weight of 424.47 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 53322860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 53322860 — identifiers, structure, computed properties (public domain)

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