2-(2-methoxyanilino)-7-oxo-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidine-6-carboxylic acid

C32H36N4O4Si — CID 171547483

About 2-(2-methoxyanilino)-7-oxo-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidine-6-carboxylic acid

2-(2-methoxyanilino)-7-oxo-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 171547483) has the molecular formula C32H36N4O4Si and a molecular weight of 568.75 g/mol. Its IUPAC name is 2-(2-methoxyanilino)-7-oxo-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-(2-methoxyanilino)-7-oxo-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidine-6-carboxylic acid
• PubChem CID: 171547483
• Molecular Formula: C32H36N4O4Si
• Molecular Weight: 568.75 g/mol
• Exact Mass: 568.25
• IUPAC Name: 2-(2-methoxyanilino)-7-oxo-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidine-6-carboxylic acid
• SMILES: COc1ccccc1Nc1ncc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(C(=O)O)c(=O)n(-c3ccccc3)c2n1
• InChI: InChI=1S/C32H36N4O4Si/c1-20(2)41(21(3)4,22(5)6)18-17-24-25-19-33-32(34-26-15-11-12-16-27(26)40-7)35-29(25)36(23-13-9-8-10-14-23)30(37)28(24)31(38)39/h8-16,19-22H,1-7H3,(H,38,39)(H,33,34,35)
• InChIKey: SFQHNYZEMJOYMF-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 106.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.75
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyanilino)-7-oxo-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidine-6-carboxylic acid?

The IUPAC name of 2-(2-methoxyanilino)-7-oxo-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidine-6-carboxylic acid (CID 171547483) is 2-(2-methoxyanilino)-7-oxo-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidine-6-carboxylic acid.

What is the SMILES notation for 2-(2-methoxyanilino)-7-oxo-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidine-6-carboxylic acid?

The canonical SMILES for 2-(2-methoxyanilino)-7-oxo-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidine-6-carboxylic acid is COc1ccccc1Nc1ncc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(C(=O)O)c(=O)n(-c3ccccc3)c2n1.

What is the InChIKey of 2-(2-methoxyanilino)-7-oxo-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidine-6-carboxylic acid?

The InChIKey is SFQHNYZEMJOYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O4Si/c1-20(2)41(21(3)4,22(5)6)18-17-24-25-19-33-32(34-26-15-11-12-16-27(26)40-7)35-29(25)36(23-13-9-8-10-14-23)30(37)28(24)31(38)39/h8-16,19-22H,1-7H3,(H,38,39)(H,33,34,35).

What are the key properties of 2-(2-methoxyanilino)-7-oxo-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidine-6-carboxylic acid?

2-(2-methoxyanilino)-7-oxo-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 568.75 g/mol, XLogP of 6.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methoxyanilino)-7-oxo-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 171547483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).