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

C26H25N6O4PS — CID 46899241

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

methyl 2-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 46899241) has the molecular formula C26H25N6O4PS and a molecular weight of 548.57 g/mol. Its IUPAC name is methyl 2-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylate
• PubChem CID: 46899241
• Molecular Formula: C26H25N6O4PS
• Molecular Weight: 548.57 g/mol
• Exact Mass: 548.14
• IUPAC Name: methyl 2-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylate
• SMILES: COC(=O)c1sc(-c2ccc(-c3cc4nccc(N)n4n3)cc2)nc1NP(=O)(OC)c1ccc(C)cc1C
• InChI: InChI=1S/C26H25N6O4PS/c1-15-5-10-20(16(2)13-15)37(34,36-4)31-24-23(26(33)35-3)38-25(29-24)18-8-6-17(7-9-18)19-14-22-28-12-11-21(27)32(22)30-19/h5-14H,27H2,1-4H3,(H,31,34)
• InChIKey: QVTHCYQZMHMPLK-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 133.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.57
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 2-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylate (CID 46899241) is methyl 2-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for methyl 2-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(-c2ccc(-c3cc4nccc(N)n4n3)cc2)nc1NP(=O)(OC)c1ccc(C)cc1C.

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

The InChIKey is QVTHCYQZMHMPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N6O4PS/c1-15-5-10-20(16(2)13-15)37(34,36-4)31-24-23(26(33)35-3)38-25(29-24)18-8-6-17(7-9-18)19-14-22-28-12-11-21(27)32(22)30-19/h5-14H,27H2,1-4H3,(H,31,34).

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

methyl 2-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 548.57 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 46899241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).