4-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-bromo-N-hydroxybenzamide

C25H19BrN6O3 — CID 150479742

About 4-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-bromo-N-hydroxybenzamide

4-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-bromo-N-hydroxybenzamide (PubChem CID 150479742) has the molecular formula C25H19BrN6O3 and a molecular weight of 531.37 g/mol. Its IUPAC name is 4-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-bromo-N-hydroxybenzamide.

Molecular Properties

• Compound Name: 4-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-bromo-N-hydroxybenzamide
• PubChem CID: 150479742
• Molecular Formula: C25H19BrN6O3
• Molecular Weight: 531.37 g/mol
• Exact Mass: 530.07
• IUPAC Name: 4-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-bromo-N-hydroxybenzamide
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2Cc1ccc(C(=O)NO)c(Br)c1
• InChI: InChI=1S/C25H19BrN6O3/c26-20-12-15(6-11-19(20)25(33)31-34)13-32-24-21(23(27)28-14-29-24)22(30-32)16-7-9-18(10-8-16)35-17-4-2-1-3-5-17/h1-12,14,34H,13H2,(H,31,33)(H2,27,28,29)
• InChIKey: HTOKOIGYXXWXLY-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 128.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.37
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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]-2-bromo-N-hydroxybenzamide?

The IUPAC name of 4-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-bromo-N-hydroxybenzamide (CID 150479742) is 4-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-bromo-N-hydroxybenzamide.

What is the SMILES notation for 4-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-bromo-N-hydroxybenzamide?

The canonical SMILES for 4-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-bromo-N-hydroxybenzamide is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2Cc1ccc(C(=O)NO)c(Br)c1.

What is the InChIKey of 4-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-bromo-N-hydroxybenzamide?

The InChIKey is HTOKOIGYXXWXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrN6O3/c26-20-12-15(6-11-19(20)25(33)31-34)13-32-24-21(23(27)28-14-29-24)22(30-32)16-7-9-18(10-8-16)35-17-4-2-1-3-5-17/h1-12,14,34H,13H2,(H,31,33)(H2,27,28,29).

What are the key properties of 4-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-bromo-N-hydroxybenzamide?

4-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-bromo-N-hydroxybenzamide has a molecular weight of 531.37 g/mol, XLogP of 4.80, 6 rotatable bonds, 3 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]-2-bromo-N-hydroxybenzamide is sourced from PubChem (CID 150479742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).