N-[1-(2,2-dimethylpropylsulfonyl)piperidin-3-yl]-6-methyl-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine

C28H44N6O3SSi — CID 58177400

About N-[1-(2,2-dimethylpropylsulfonyl)piperidin-3-yl]-6-methyl-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine

N-[1-(2,2-dimethylpropylsulfonyl)piperidin-3-yl]-6-methyl-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine (PubChem CID 58177400) has the molecular formula C28H44N6O3SSi and a molecular weight of 572.85 g/mol. Its IUPAC name is N-[1-(2,2-dimethylpropylsulfonyl)piperidin-3-yl]-6-methyl-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: N-[1-(2,2-dimethylpropylsulfonyl)piperidin-3-yl]-6-methyl-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine
• PubChem CID: 58177400
• Molecular Formula: C28H44N6O3SSi
• Molecular Weight: 572.85 g/mol
• Exact Mass: 572.30
• IUPAC Name: N-[1-(2,2-dimethylpropylsulfonyl)piperidin-3-yl]-6-methyl-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine
• SMILES: Cc1ccc(-c2cnc3c(ccn3COCC[Si](C)(C)C)n2)c(NC2CCCN(S(=O)(=O)CC(C)(C)C)C2)n1
• InChI: InChI=1S/C28H44N6O3SSi/c1-21-10-11-23(25-17-29-27-24(32-25)12-14-33(27)20-37-15-16-39(5,6)7)26(30-21)31-22-9-8-13-34(18-22)38(35,36)19-28(2,3)4/h10-12,14,17,22H,8-9,13,15-16,18-20H2,1-7H3,(H,30,31)
• InChIKey: AEUXLOGEADKMTG-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.85
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 N-[1-(2,2-dimethylpropylsulfonyl)piperidin-3-yl]-6-methyl-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine?

The IUPAC name of N-[1-(2,2-dimethylpropylsulfonyl)piperidin-3-yl]-6-methyl-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine (CID 58177400) is N-[1-(2,2-dimethylpropylsulfonyl)piperidin-3-yl]-6-methyl-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine.

What is the SMILES notation for N-[1-(2,2-dimethylpropylsulfonyl)piperidin-3-yl]-6-methyl-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine?

The canonical SMILES for N-[1-(2,2-dimethylpropylsulfonyl)piperidin-3-yl]-6-methyl-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine is Cc1ccc(-c2cnc3c(ccn3COCC[Si](C)(C)C)n2)c(NC2CCCN(S(=O)(=O)CC(C)(C)C)C2)n1.

What is the InChIKey of N-[1-(2,2-dimethylpropylsulfonyl)piperidin-3-yl]-6-methyl-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine?

The InChIKey is AEUXLOGEADKMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N6O3SSi/c1-21-10-11-23(25-17-29-27-24(32-25)12-14-33(27)20-37-15-16-39(5,6)7)26(30-21)31-22-9-8-13-34(18-22)38(35,36)19-28(2,3)4/h10-12,14,17,22H,8-9,13,15-16,18-20H2,1-7H3,(H,30,31).

What are the key properties of N-[1-(2,2-dimethylpropylsulfonyl)piperidin-3-yl]-6-methyl-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine?

N-[1-(2,2-dimethylpropylsulfonyl)piperidin-3-yl]-6-methyl-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine has a molecular weight of 572.85 g/mol, XLogP of 5.37, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2,2-dimethylpropylsulfonyl)piperidin-3-yl]-6-methyl-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine is sourced from PubChem (CID 58177400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).