N-[3-[2-(2-methoxyanilino)-7-oxo-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-8-yl]phenyl]methanesulfonamide

C32H39N5O4SSi — CID 171547105

About N-[3-[2-(2-methoxyanilino)-7-oxo-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-8-yl]phenyl]methanesulfonamide

N-[3-[2-(2-methoxyanilino)-7-oxo-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-8-yl]phenyl]methanesulfonamide (PubChem CID 171547105) has the molecular formula C32H39N5O4SSi and a molecular weight of 617.85 g/mol. Its IUPAC name is N-[3-[2-(2-methoxyanilino)-7-oxo-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-8-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[2-(2-methoxyanilino)-7-oxo-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-8-yl]phenyl]methanesulfonamide
• PubChem CID: 171547105
• Molecular Formula: C32H39N5O4SSi
• Molecular Weight: 617.85 g/mol
• Exact Mass: 617.25
• IUPAC Name: N-[3-[2-(2-methoxyanilino)-7-oxo-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-8-yl]phenyl]methanesulfonamide
• SMILES: COc1ccccc1Nc1ncc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)cc(=O)n(-c3cccc(NS(C)(=O)=O)c3)c2n1
• InChI: InChI=1S/C32H39N5O4SSi/c1-21(2)43(22(3)4,23(5)6)17-16-24-18-30(38)37(26-13-11-12-25(19-26)36-42(8,39)40)31-27(24)20-33-32(35-31)34-28-14-9-10-15-29(28)41-7/h9-15,18-23,36H,1-8H3,(H,33,34,35)
• InChIKey: MDPQFNUHZHMZFB-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 115.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.85
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 N-[3-[2-(2-methoxyanilino)-7-oxo-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-8-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[3-[2-(2-methoxyanilino)-7-oxo-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-8-yl]phenyl]methanesulfonamide (CID 171547105) is N-[3-[2-(2-methoxyanilino)-7-oxo-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-8-yl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[3-[2-(2-methoxyanilino)-7-oxo-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-8-yl]phenyl]methanesulfonamide?

The canonical SMILES for N-[3-[2-(2-methoxyanilino)-7-oxo-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-8-yl]phenyl]methanesulfonamide is COc1ccccc1Nc1ncc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)cc(=O)n(-c3cccc(NS(C)(=O)=O)c3)c2n1.

What is the InChIKey of N-[3-[2-(2-methoxyanilino)-7-oxo-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-8-yl]phenyl]methanesulfonamide?

The InChIKey is MDPQFNUHZHMZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O4SSi/c1-21(2)43(22(3)4,23(5)6)17-16-24-18-30(38)37(26-13-11-12-25(19-26)36-42(8,39)40)31-27(24)20-33-32(35-31)34-28-14-9-10-15-29(28)41-7/h9-15,18-23,36H,1-8H3,(H,33,34,35).

What are the key properties of N-[3-[2-(2-methoxyanilino)-7-oxo-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-8-yl]phenyl]methanesulfonamide?

N-[3-[2-(2-methoxyanilino)-7-oxo-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-8-yl]phenyl]methanesulfonamide has a molecular weight of 617.85 g/mol, XLogP of 6.47, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(2-methoxyanilino)-7-oxo-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-8-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 171547105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).