[4-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl] acetate

C26H21N5O3 — CID 175032696

About [4-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl] acetate

[4-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl] acetate (PubChem CID 175032696) has the molecular formula C26H21N5O3 and a molecular weight of 451.49 g/mol. Its IUPAC name is [4-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl] acetate
• PubChem CID: 175032696
• Molecular Formula: C26H21N5O3
• Molecular Weight: 451.49 g/mol
• Exact Mass: 451.16
• IUPAC Name: [4-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl] acetate
• SMILES: CC(=O)Oc1ccc(Cn2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)cc1
• InChI: InChI=1S/C26H21N5O3/c1-17(32)33-21-11-7-18(8-12-21)15-31-26-23(25(27)28-16-29-26)24(30-31)19-9-13-22(14-10-19)34-20-5-3-2-4-6-20/h2-14,16H,15H2,1H3,(H2,27,28,29)
• InChIKey: FAHGFKURXMPPPU-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 105.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.49
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl] acetate?

The IUPAC name of [4-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl] acetate (CID 175032696) is [4-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl] acetate.

What is the SMILES notation for [4-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl] acetate?

The canonical SMILES for [4-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl] acetate is CC(=O)Oc1ccc(Cn2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)cc1.

What is the InChIKey of [4-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl] acetate?

The InChIKey is FAHGFKURXMPPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O3/c1-17(32)33-21-11-7-18(8-12-21)15-31-26-23(25(27)28-16-29-26)24(30-31)19-9-13-22(14-10-19)34-20-5-3-2-4-6-20/h2-14,16H,15H2,1H3,(H2,27,28,29).

What are the key properties of [4-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl] acetate?

[4-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl] acetate has a molecular weight of 451.49 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl] acetate is sourced from PubChem (CID 175032696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).