N-[(3R)-1-ethylsulfonylpyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine

C23H34N6O3SSi — CID 58177350

IUPACN-[(3R)-1-ethylsulfonylpyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine
SMILESCCS(=O)(=O)N1CC[C@@H](Nc2ncccc2-c2cnc3c(ccn3COCC[Si](C)(C)C)n2)C1
InChIInChI=1S/C23H34N6O3SSi/c1-5-33(30,31)29-12-8-18(16-29)26-22-19(7-6-10-24-22)21-15-25-23-20(27-21)9-11-28(23)17-32-13-14-34(2,3)4/h6-7,9-11,15,18H,5,8,12-14,16-17H2,1-4H3,(H,24,26)/t18-/m1/s1
InChIKeyQAGIHFMERJWQID-GOSISDBHSA-N
MW502.72 g/mol
LogP3.64
Rot. Bonds10

About N-[(3R)-1-ethylsulfonylpyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine

N-[(3R)-1-ethylsulfonylpyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine (PubChem CID 58177350) has the molecular formula C23H34N6O3SSi and a molecular weight of 502.72 g/mol. Its IUPAC name is N-[(3R)-1-ethylsulfonylpyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine.

Molecular Properties

Compound NameN-[(3R)-1-ethylsulfonylpyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine
PubChem CID58177350
Molecular FormulaC23H34N6O3SSi
Molecular Weight502.72 g/mol
Exact Mass502.22
IUPAC NameN-[(3R)-1-ethylsulfonylpyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine
SMILESCCS(=O)(=O)N1CC[C@@H](Nc2ncccc2-c2cnc3c(ccn3COCC[Si](C)(C)C)n2)C1
InChIInChI=1S/C23H34N6O3SSi/c1-5-33(30,31)29-12-8-18(16-29)26-22-19(7-6-10-24-22)21-15-25-23-20(27-21)9-11-28(23)17-32-13-14-34(2,3)4/h6-7,9-11,15,18H,5,8,12-14,16-17H2,1-4H3,(H,24,26)/t18-/m1/s1
InChIKeyQAGIHFMERJWQID-GOSISDBHSA-N
XLogP3.64
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.72
LogP ≤ 53.64
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-[(3R)-1-ethylsulfonylpyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine?
The IUPAC name of N-[(3R)-1-ethylsulfonylpyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine (CID 58177350) is N-[(3R)-1-ethylsulfonylpyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine.
What is the SMILES notation for N-[(3R)-1-ethylsulfonylpyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine?
The canonical SMILES for N-[(3R)-1-ethylsulfonylpyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine is CCS(=O)(=O)N1CC[C@@H](Nc2ncccc2-c2cnc3c(ccn3COCC[Si](C)(C)C)n2)C1.
What is the InChIKey of N-[(3R)-1-ethylsulfonylpyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine?
The InChIKey is QAGIHFMERJWQID-GOSISDBHSA-N. The full InChI is InChI=1S/C23H34N6O3SSi/c1-5-33(30,31)29-12-8-18(16-29)26-22-19(7-6-10-24-22)21-15-25-23-20(27-21)9-11-28(23)17-32-13-14-34(2,3)4/h6-7,9-11,15,18H,5,8,12-14,16-17H2,1-4H3,(H,24,26)/t18-/m1/s1.
What are the key properties of N-[(3R)-1-ethylsulfonylpyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine?
N-[(3R)-1-ethylsulfonylpyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine has a molecular weight of 502.72 g/mol, XLogP of 3.64, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-ethylsulfonylpyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine is sourced from PubChem (CID 58177350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).