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

C22H33N3OSSi — CID 171546993

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

2-methylsulfanyl-8-propan-2-yl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 171546993) has the molecular formula C22H33N3OSSi and a molecular weight of 415.68 g/mol. Its IUPAC name is 2-methylsulfanyl-8-propan-2-yl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-methylsulfanyl-8-propan-2-yl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 171546993
• Molecular Formula: C22H33N3OSSi
• Molecular Weight: 415.68 g/mol
• Exact Mass: 415.21
• IUPAC Name: 2-methylsulfanyl-8-propan-2-yl-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)cc(=O)n(C(C)C)c2n1
• InChI: InChI=1S/C22H33N3OSSi/c1-14(2)25-20(26)12-18(19-13-23-22(27-9)24-21(19)25)10-11-28(15(3)4,16(5)6)17(7)8/h12-17H,1-9H3
• InChIKey: PUCIADQHROOCMK-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 47.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.68
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 2-methylsulfanyl-8-propan-2-yl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one (CID 171546993) is 2-methylsulfanyl-8-propan-2-yl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one.

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

The canonical SMILES for 2-methylsulfanyl-8-propan-2-yl-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)cc(=O)n(C(C)C)c2n1.

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

The InChIKey is PUCIADQHROOCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3OSSi/c1-14(2)25-20(26)12-18(19-13-23-22(27-9)24-21(19)25)10-11-28(15(3)4,16(5)6)17(7)8/h12-17H,1-9H3.

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

2-methylsulfanyl-8-propan-2-yl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 415.68 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylsulfanyl-8-propan-2-yl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 171546993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).