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

C₂₇H₂₆N₅O₄PS — CID 59481662

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

5-[4-(7-amino-5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid (PubChem CID 59481662) has the molecular formula C₂₇H₂₆N₅O₄PS and a molecular weight of 547.58 g/mol. Its IUPAC name is 5-[4-(7-amino-5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[4-(7-amino-5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid
• PubChem CID: 59481662
• Molecular Formula: C₂₇H₂₆N₅O₄PS
• Molecular Weight: 547.58 g/mol
• Exact Mass: 547.14
• IUPAC Name: 5-[4-(7-amino-5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid
• SMILES: COP(=O)(Nc1cc(-c2ccc(-c3cc4nc(C)cc(N)n4n3)cc2)sc1C(=O)O)c1ccc(C)cc1C
• InChI: InChI=1S/C27H26N5O4PS/c1-15-5-10-22(16(2)11-15)37(35,36-4)31-21-13-23(38-26(21)27(33)34)19-8-6-18(7-9-19)20-14-25-29-17(3)12-24(28)32(25)30-20/h5-14H,28H2,1-4H3,(H,31,35)(H,33,34)
• InChIKey: VKKFNFXPTQSCSM-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 131.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.58
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	3
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 5-[4-(7-amino-5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid?

The IUPAC name of 5-[4-(7-amino-5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid (CID 59481662) is 5-[4-(7-amino-5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid.

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

The canonical SMILES for 5-[4-(7-amino-5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid is COP(=O)(Nc1cc(-c2ccc(-c3cc4nc(C)cc(N)n4n3)cc2)sc1C(=O)O)c1ccc(C)cc1C.

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

The InChIKey is VKKFNFXPTQSCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N5O4PS/c1-15-5-10-22(16(2)11-15)37(35,36-4)31-21-13-23(38-26(21)27(33)34)19-8-6-18(7-9-19)20-14-25-29-17(3)12-24(28)32(25)30-20/h5-14H,28H2,1-4H3,(H,31,35)(H,33,34).

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

5-[4-(7-amino-5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid has a molecular weight of 547.58 g/mol, XLogP of 5.91, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(7-amino-5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 59481662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 59481662 — identifiers, structure, computed properties (public domain)

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