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

C24H36N6O3SSi — CID 58177363

IUPACN-[(3R)-1-propylsulfonylpyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine
SMILESCCCS(=O)(=O)N1CC[C@@H](Nc2ncccc2-c2cnc3c(ccn3COCC[Si](C)(C)C)n2)C1
InChIInChI=1S/C24H36N6O3SSi/c1-5-14-34(31,32)30-12-8-19(17-30)27-23-20(7-6-10-25-23)22-16-26-24-21(28-22)9-11-29(24)18-33-13-15-35(2,3)4/h6-7,9-11,16,19H,5,8,12-15,17-18H2,1-4H3,(H,25,27)/t19-/m1/s1
InChIKeyNUHXFKCMJAHKNO-LJQANCHMSA-N
MW516.74 g/mol
LogP4.03
Rot. Bonds11

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

N-[(3R)-1-propylsulfonylpyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine (PubChem CID 58177363) has the molecular formula C24H36N6O3SSi and a molecular weight of 516.74 g/mol. Its IUPAC name is N-[(3R)-1-propylsulfonylpyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine.

Molecular Properties

Compound NameN-[(3R)-1-propylsulfonylpyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine
PubChem CID58177363
Molecular FormulaC24H36N6O3SSi
Molecular Weight516.74 g/mol
Exact Mass516.23
IUPAC NameN-[(3R)-1-propylsulfonylpyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine
SMILESCCCS(=O)(=O)N1CC[C@@H](Nc2ncccc2-c2cnc3c(ccn3COCC[Si](C)(C)C)n2)C1
InChIInChI=1S/C24H36N6O3SSi/c1-5-14-34(31,32)30-12-8-19(17-30)27-23-20(7-6-10-25-23)22-16-26-24-21(28-22)9-11-29(24)18-33-13-15-35(2,3)4/h6-7,9-11,16,19H,5,8,12-15,17-18H2,1-4H3,(H,25,27)/t19-/m1/s1
InChIKeyNUHXFKCMJAHKNO-LJQANCHMSA-N
XLogP4.03
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.74
LogP ≤ 54.03
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-propylsulfonylpyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine?
The IUPAC name of N-[(3R)-1-propylsulfonylpyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine (CID 58177363) is N-[(3R)-1-propylsulfonylpyrrolidin-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-propylsulfonylpyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine?
The canonical SMILES for N-[(3R)-1-propylsulfonylpyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine is CCCS(=O)(=O)N1CC[C@@H](Nc2ncccc2-c2cnc3c(ccn3COCC[Si](C)(C)C)n2)C1.
What is the InChIKey of N-[(3R)-1-propylsulfonylpyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine?
The InChIKey is NUHXFKCMJAHKNO-LJQANCHMSA-N. The full InChI is InChI=1S/C24H36N6O3SSi/c1-5-14-34(31,32)30-12-8-19(17-30)27-23-20(7-6-10-25-23)22-16-26-24-21(28-22)9-11-29(24)18-33-13-15-35(2,3)4/h6-7,9-11,16,19H,5,8,12-15,17-18H2,1-4H3,(H,25,27)/t19-/m1/s1.
What are the key properties of N-[(3R)-1-propylsulfonylpyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine?
N-[(3R)-1-propylsulfonylpyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine has a molecular weight of 516.74 g/mol, XLogP of 4.03, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-propylsulfonylpyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine is sourced from PubChem (CID 58177363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).