4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)-1,3-thiazole-5-carboxylic acid

C25H22N5O4PS — CID 46898992

About 4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)-1,3-thiazole-5-carboxylic acid

4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 46898992) has the molecular formula C25H22N5O4PS and a molecular weight of 519.52 g/mol. Its IUPAC name is 4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)-1,3-thiazole-5-carboxylic acid
• PubChem CID: 46898992
• Molecular Formula: C25H22N5O4PS
• Molecular Weight: 519.52 g/mol
• Exact Mass: 519.11
• IUPAC Name: 4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)-1,3-thiazole-5-carboxylic acid
• SMILES: COP(=O)(Nc1nc(-c2ccc(-c3cc4ncccn4n3)cc2)sc1C(=O)O)c1ccc(C)cc1C
• InChI: InChI=1S/C25H22N5O4PS/c1-15-5-10-20(16(2)13-15)35(33,34-3)29-23-22(25(31)32)36-24(27-23)18-8-6-17(7-9-18)19-14-21-26-11-4-12-30(21)28-19/h4-14H,1-3H3,(H,29,33)(H,31,32)
• InChIKey: IJSOHVATWJDDKL-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 118.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.52
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)-1,3-thiazole-5-carboxylic acid?

The IUPAC name of 4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)-1,3-thiazole-5-carboxylic acid (CID 46898992) is 4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)-1,3-thiazole-5-carboxylic acid.

What is the SMILES notation for 4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)-1,3-thiazole-5-carboxylic acid?

The canonical SMILES for 4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)-1,3-thiazole-5-carboxylic acid is COP(=O)(Nc1nc(-c2ccc(-c3cc4ncccn4n3)cc2)sc1C(=O)O)c1ccc(C)cc1C.

What is the InChIKey of 4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)-1,3-thiazole-5-carboxylic acid?

The InChIKey is IJSOHVATWJDDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N5O4PS/c1-15-5-10-20(16(2)13-15)35(33,34-3)29-23-22(25(31)32)36-24(27-23)18-8-6-17(7-9-18)19-14-21-26-11-4-12-30(21)28-19/h4-14H,1-3H3,(H,29,33)(H,31,32).

What are the key properties of 4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)-1,3-thiazole-5-carboxylic acid?

4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 519.52 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 46898992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).