2-[2-[(1-methylsulfonylpiperidin-3-yl)amino]-3-pyridinyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonitrile

C24H33N7O3SSi — CID 58177351

About 2-[2-[(1-methylsulfonylpiperidin-3-yl)amino]-3-pyridinyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonitrile

2-[2-[(1-methylsulfonylpiperidin-3-yl)amino]-3-pyridinyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonitrile (PubChem CID 58177351) has the molecular formula C24H33N7O3SSi and a molecular weight of 527.73 g/mol. Its IUPAC name is 2-[2-[(1-methylsulfonylpiperidin-3-yl)amino]-3-pyridinyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonitrile.

Molecular Properties

• Compound Name: 2-[2-[(1-methylsulfonylpiperidin-3-yl)amino]-3-pyridinyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonitrile
• PubChem CID: 58177351
• Molecular Formula: C24H33N7O3SSi
• Molecular Weight: 527.73 g/mol
• Exact Mass: 527.21
• IUPAC Name: 2-[2-[(1-methylsulfonylpiperidin-3-yl)amino]-3-pyridinyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonitrile
• SMILES: C[Si](C)(C)CCOCn1cc(C#N)c2nc(-c3cccnc3NC3CCCN(S(C)(=O)=O)C3)cnc21
• InChI: InChI=1S/C24H33N7O3SSi/c1-35(32,33)31-10-6-7-19(16-31)28-23-20(8-5-9-26-23)21-14-27-24-22(29-21)18(13-25)15-30(24)17-34-11-12-36(2,3)4/h5,8-9,14-15,19H,6-7,10-12,16-17H2,1-4H3,(H,26,28)
• InChIKey: RTRVCDLRAKADFC-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 126.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.73
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-methylsulfonylpiperidin-3-yl)amino]-3-pyridinyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonitrile?

The IUPAC name of 2-[2-[(1-methylsulfonylpiperidin-3-yl)amino]-3-pyridinyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonitrile (CID 58177351) is 2-[2-[(1-methylsulfonylpiperidin-3-yl)amino]-3-pyridinyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonitrile.

What is the SMILES notation for 2-[2-[(1-methylsulfonylpiperidin-3-yl)amino]-3-pyridinyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonitrile?

The canonical SMILES for 2-[2-[(1-methylsulfonylpiperidin-3-yl)amino]-3-pyridinyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonitrile is C[Si](C)(C)CCOCn1cc(C#N)c2nc(-c3cccnc3NC3CCCN(S(C)(=O)=O)C3)cnc21.

What is the InChIKey of 2-[2-[(1-methylsulfonylpiperidin-3-yl)amino]-3-pyridinyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonitrile?

The InChIKey is RTRVCDLRAKADFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O3SSi/c1-35(32,33)31-10-6-7-19(16-31)28-23-20(8-5-9-26-23)21-14-27-24-22(29-21)18(13-25)15-30(24)17-34-11-12-36(2,3)4/h5,8-9,14-15,19H,6-7,10-12,16-17H2,1-4H3,(H,26,28).

What are the key properties of 2-[2-[(1-methylsulfonylpiperidin-3-yl)amino]-3-pyridinyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonitrile?

2-[2-[(1-methylsulfonylpiperidin-3-yl)amino]-3-pyridinyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonitrile has a molecular weight of 527.73 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(1-methylsulfonylpiperidin-3-yl)amino]-3-pyridinyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonitrile is sourced from PubChem (CID 58177351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).