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

C27H26N5O4PS — CID 46899242

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

methyl 4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-1,3-thiazole-5-carboxylate (PubChem CID 46899242) has the molecular formula C27H26N5O4PS and a molecular weight of 547.58 g/mol. Its IUPAC name is methyl 4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-1,3-thiazole-5-carboxylate
• PubChem CID: 46899242
• Molecular Formula: C27H26N5O4PS
• Molecular Weight: 547.58 g/mol
• Exact Mass: 547.14
• IUPAC Name: methyl 4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-1,3-thiazole-5-carboxylate
• SMILES: COC(=O)c1sc(-c2ccc(-c3cc4nc(C)ccn4n3)cc2)nc1NP(=O)(OC)c1ccc(C)cc1C
• InChI: InChI=1S/C27H26N5O4PS/c1-16-6-11-22(17(2)14-16)37(34,36-5)31-25-24(27(33)35-4)38-26(29-25)20-9-7-19(8-10-20)21-15-23-28-18(3)12-13-32(23)30-21/h6-15H,1-5H3,(H,31,34)
• InChIKey: DDVQQFWXGCNLLM-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 107.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.58
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
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 methyl 4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-1,3-thiazole-5-carboxylate (CID 46899242) is methyl 4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for methyl 4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(-c2ccc(-c3cc4nc(C)ccn4n3)cc2)nc1NP(=O)(OC)c1ccc(C)cc1C.

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

The InChIKey is DDVQQFWXGCNLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N5O4PS/c1-16-6-11-22(17(2)14-16)37(34,36-5)31-25-24(27(33)35-4)38-26(29-25)20-9-7-19(8-10-20)21-15-23-28-18(3)12-13-32(23)30-21/h6-15H,1-5H3,(H,31,34).

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

methyl 4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-1,3-thiazole-5-carboxylate has a molecular weight of 547.58 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 46899242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).