2-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylic acid

C25H23N6O4PS — CID 46898993

About 2-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylic acid

2-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylic acid (PubChem CID 46898993) has the molecular formula C25H23N6O4PS and a molecular weight of 534.54 g/mol. Its IUPAC name is 2-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylic acid
• PubChem CID: 46898993
• Molecular Formula: C25H23N6O4PS
• Molecular Weight: 534.54 g/mol
• Exact Mass: 534.12
• IUPAC Name: 2-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylic acid
• SMILES: COP(=O)(Nc1nc(-c2ccc(-c3cc4nccc(N)n4n3)cc2)sc1C(=O)O)c1ccc(C)cc1C
• InChI: InChI=1S/C25H23N6O4PS/c1-14-4-9-19(15(2)12-14)36(34,35-3)30-23-22(25(32)33)37-24(28-23)17-7-5-16(6-8-17)18-13-21-27-11-10-20(26)31(21)29-18/h4-13H,26H2,1-3H3,(H,30,34)(H,32,33)
• InChIKey: CFGKBMKFQCQTCD-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 144.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.54
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylic acid?

The IUPAC name of 2-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylic acid (CID 46898993) is 2-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylic acid.

What is the SMILES notation for 2-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylic acid?

The canonical SMILES for 2-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylic acid is COP(=O)(Nc1nc(-c2ccc(-c3cc4nccc(N)n4n3)cc2)sc1C(=O)O)c1ccc(C)cc1C.

What is the InChIKey of 2-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylic acid?

The InChIKey is CFGKBMKFQCQTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N6O4PS/c1-14-4-9-19(15(2)12-14)36(34,35-3)30-23-22(25(32)33)37-24(28-23)17-7-5-16(6-8-17)18-13-21-27-11-10-20(26)31(21)29-18/h4-13H,26H2,1-3H3,(H,30,34)(H,32,33).

What are the key properties of 2-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylic acid?

2-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 534.54 g/mol, XLogP of 4.99, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 46898993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).