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

C26H33N3O3SSi — CID 171546978

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

6-methyl-2-methylsulfonyl-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 171546978) has the molecular formula C26H33N3O3SSi and a molecular weight of 495.72 g/mol. Its IUPAC name is 6-methyl-2-methylsulfonyl-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-methyl-2-methylsulfonyl-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 171546978
• Molecular Formula: C26H33N3O3SSi
• Molecular Weight: 495.72 g/mol
• Exact Mass: 495.20
• IUPAC Name: 6-methyl-2-methylsulfonyl-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: Cc1c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cnc(S(C)(=O)=O)nc2n(-c2ccccc2)c1=O
• InChI: InChI=1S/C26H33N3O3SSi/c1-17(2)34(18(3)4,19(5)6)15-14-22-20(7)25(30)29(21-12-10-9-11-13-21)24-23(22)16-27-26(28-24)33(8,31)32/h9-13,16-19H,1-8H3
• InChIKey: VHVHLGAAKSWTTL-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 81.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.72
LogP ≤ 5	5.06
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-methylsulfonyl-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-methyl-2-methylsulfonyl-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one (CID 171546978) is 6-methyl-2-methylsulfonyl-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one.

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

The canonical SMILES for 6-methyl-2-methylsulfonyl-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one is Cc1c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cnc(S(C)(=O)=O)nc2n(-c2ccccc2)c1=O.

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

The InChIKey is VHVHLGAAKSWTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3SSi/c1-17(2)34(18(3)4,19(5)6)15-14-22-20(7)25(30)29(21-12-10-9-11-13-21)24-23(22)16-27-26(28-24)33(8,31)32/h9-13,16-19H,1-8H3.

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

6-methyl-2-methylsulfonyl-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 495.72 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-2-methylsulfonyl-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 171546978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).