4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-1,3-thiazole-5-carboxylic acid

C26H24N5O4PS — CID 46898995

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

4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 46898995) has the molecular formula C26H24N5O4PS and a molecular weight of 533.55 g/mol. Its IUPAC name is 4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-1,3-thiazole-5-carboxylic acid
• PubChem CID: 46898995
• Molecular Formula: C26H24N5O4PS
• Molecular Weight: 533.55 g/mol
• Exact Mass: 533.13
• IUPAC Name: 4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-1,3-thiazole-5-carboxylic acid
• SMILES: COP(=O)(Nc1nc(-c2ccc(-c3cc4nc(C)ccn4n3)cc2)sc1C(=O)O)c1ccc(C)cc1C
• InChI: InChI=1S/C26H24N5O4PS/c1-15-5-10-21(16(2)13-15)36(34,35-4)30-24-23(26(32)33)37-25(28-24)19-8-6-18(7-9-19)20-14-22-27-17(3)11-12-31(22)29-20/h5-14H,1-4H3,(H,30,34)(H,32,33)
• InChIKey: XAOQYUQRRJQEDN-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 118.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.55
LogP ≤ 5	5.72
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-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-1,3-thiazole-5-carboxylic acid?

The IUPAC name of 4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-1,3-thiazole-5-carboxylic acid (CID 46898995) is 4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-1,3-thiazole-5-carboxylic acid.

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

The canonical SMILES for 4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-1,3-thiazole-5-carboxylic acid is COP(=O)(Nc1nc(-c2ccc(-c3cc4nc(C)ccn4n3)cc2)sc1C(=O)O)c1ccc(C)cc1C.

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

The InChIKey is XAOQYUQRRJQEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N5O4PS/c1-15-5-10-21(16(2)13-15)36(34,35-4)30-24-23(26(32)33)37-25(28-24)19-8-6-18(7-9-19)20-14-22-27-17(3)11-12-31(22)29-20/h5-14H,1-4H3,(H,30,34)(H,32,33).

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

4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 533.55 g/mol, XLogP of 5.72, 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-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 46898995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).