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

C25H38N6O3SSi — CID 58177341

IUPACN-(1-ethylsulfonylpiperidin-3-yl)-6-methyl-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine
SMILESCCS(=O)(=O)N1CCCC(Nc2nc(C)ccc2-c2cnc3c(ccn3COCC[Si](C)(C)C)n2)C1
InChIInChI=1S/C25H38N6O3SSi/c1-6-35(32,33)31-12-7-8-20(17-31)28-24-21(10-9-19(2)27-24)23-16-26-25-22(29-23)11-13-30(25)18-34-14-15-36(3,4)5/h9-11,13,16,20H,6-8,12,14-15,17-18H2,1-5H3,(H,27,28)
InChIKeyZJUDSPZACAJETO-UHFFFAOYSA-N
MW530.77 g/mol
LogP4.34
Rot. Bonds10

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

N-(1-ethylsulfonylpiperidin-3-yl)-6-methyl-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine (PubChem CID 58177341) has the molecular formula C25H38N6O3SSi and a molecular weight of 530.77 g/mol. Its IUPAC name is N-(1-ethylsulfonylpiperidin-3-yl)-6-methyl-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine.

Molecular Properties

Compound NameN-(1-ethylsulfonylpiperidin-3-yl)-6-methyl-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine
PubChem CID58177341
Molecular FormulaC25H38N6O3SSi
Molecular Weight530.77 g/mol
Exact Mass530.25
IUPAC NameN-(1-ethylsulfonylpiperidin-3-yl)-6-methyl-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine
SMILESCCS(=O)(=O)N1CCCC(Nc2nc(C)ccc2-c2cnc3c(ccn3COCC[Si](C)(C)C)n2)C1
InChIInChI=1S/C25H38N6O3SSi/c1-6-35(32,33)31-12-7-8-20(17-31)28-24-21(10-9-19(2)27-24)23-16-26-25-22(29-23)11-13-30(25)18-34-14-15-36(3,4)5/h9-11,13,16,20H,6-8,12,14-15,17-18H2,1-5H3,(H,27,28)
InChIKeyZJUDSPZACAJETO-UHFFFAOYSA-N
XLogP4.34
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.77
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-ethylsulfonylpiperidin-3-yl)-6-methyl-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine?
The IUPAC name of N-(1-ethylsulfonylpiperidin-3-yl)-6-methyl-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine (CID 58177341) is N-(1-ethylsulfonylpiperidin-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-ethylsulfonylpiperidin-3-yl)-6-methyl-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine?
The canonical SMILES for N-(1-ethylsulfonylpiperidin-3-yl)-6-methyl-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine is CCS(=O)(=O)N1CCCC(Nc2nc(C)ccc2-c2cnc3c(ccn3COCC[Si](C)(C)C)n2)C1.
What is the InChIKey of N-(1-ethylsulfonylpiperidin-3-yl)-6-methyl-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine?
The InChIKey is ZJUDSPZACAJETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N6O3SSi/c1-6-35(32,33)31-12-7-8-20(17-31)28-24-21(10-9-19(2)27-24)23-16-26-25-22(29-23)11-13-30(25)18-34-14-15-36(3,4)5/h9-11,13,16,20H,6-8,12,14-15,17-18H2,1-5H3,(H,27,28).
What are the key properties of N-(1-ethylsulfonylpiperidin-3-yl)-6-methyl-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine?
N-(1-ethylsulfonylpiperidin-3-yl)-6-methyl-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine has a molecular weight of 530.77 g/mol, XLogP of 4.34, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylsulfonylpiperidin-3-yl)-6-methyl-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine is sourced from PubChem (CID 58177341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).