6-methyl-2-methylsulfanyl-8-(pyridin-2-ylmethyl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one

C26H34N4OSSi — CID 171546923

About 6-methyl-2-methylsulfanyl-8-(pyridin-2-ylmethyl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one

6-methyl-2-methylsulfanyl-8-(pyridin-2-ylmethyl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 171546923) has the molecular formula C26H34N4OSSi and a molecular weight of 478.74 g/mol. Its IUPAC name is 6-methyl-2-methylsulfanyl-8-(pyridin-2-ylmethyl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-methyl-2-methylsulfanyl-8-(pyridin-2-ylmethyl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 171546923
• Molecular Formula: C26H34N4OSSi
• Molecular Weight: 478.74 g/mol
• Exact Mass: 478.22
• IUPAC Name: 6-methyl-2-methylsulfanyl-8-(pyridin-2-ylmethyl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CSc1ncc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(C)c(=O)n(Cc3ccccn3)c2n1
• InChI: InChI=1S/C26H34N4OSSi/c1-17(2)33(18(3)4,19(5)6)14-12-22-20(7)25(31)30(16-21-11-9-10-13-27-21)24-23(22)15-28-26(29-24)32-8/h9-11,13,15,17-19H,16H2,1-8H3
• InChIKey: QUQXRQWPXPUXBR-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 60.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.74
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 6-methyl-2-methylsulfanyl-8-(pyridin-2-ylmethyl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-methyl-2-methylsulfanyl-8-(pyridin-2-ylmethyl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one (CID 171546923) is 6-methyl-2-methylsulfanyl-8-(pyridin-2-ylmethyl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-methyl-2-methylsulfanyl-8-(pyridin-2-ylmethyl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-methyl-2-methylsulfanyl-8-(pyridin-2-ylmethyl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one is CSc1ncc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(C)c(=O)n(Cc3ccccn3)c2n1.

What is the InChIKey of 6-methyl-2-methylsulfanyl-8-(pyridin-2-ylmethyl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is QUQXRQWPXPUXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4OSSi/c1-17(2)33(18(3)4,19(5)6)14-12-22-20(7)25(31)30(16-21-11-9-10-13-27-21)24-23(22)15-28-26(29-24)32-8/h9-11,13,15,17-19H,16H2,1-8H3.

What are the key properties of 6-methyl-2-methylsulfanyl-8-(pyridin-2-ylmethyl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one?

6-methyl-2-methylsulfanyl-8-(pyridin-2-ylmethyl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 478.74 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-2-methylsulfanyl-8-(pyridin-2-ylmethyl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 171546923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).