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

C25H38N6O3SSi — CID 58177290

IUPACN-[(3S)-1-propylsulfonylpiperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyridin-2-amine
SMILESCCCS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3ccn(COCC[Si](C)(C)C)c3n2)C1
InChIInChI=1S/C25H38N6O3SSi/c1-5-15-35(32,33)31-12-7-8-20(18-31)28-24-21(9-6-11-26-24)23-17-27-22-10-13-30(25(22)29-23)19-34-14-16-36(2,3)4/h6,9-11,13,17,20H,5,7-8,12,14-16,18-19H2,1-4H3,(H,26,28)/t20-/m0/s1
InChIKeyQBAGUMIYZCASIG-FQEVSTJZSA-N
MW530.77 g/mol
LogP4.42
Rot. Bonds11

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

N-[(3S)-1-propylsulfonylpiperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyridin-2-amine (PubChem CID 58177290) has the molecular formula C25H38N6O3SSi and a molecular weight of 530.77 g/mol. Its IUPAC name is N-[(3S)-1-propylsulfonylpiperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyridin-2-amine.

Molecular Properties

Compound NameN-[(3S)-1-propylsulfonylpiperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyridin-2-amine
PubChem CID58177290
Molecular FormulaC25H38N6O3SSi
Molecular Weight530.77 g/mol
Exact Mass530.25
IUPAC NameN-[(3S)-1-propylsulfonylpiperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyridin-2-amine
SMILESCCCS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3ccn(COCC[Si](C)(C)C)c3n2)C1
InChIInChI=1S/C25H38N6O3SSi/c1-5-15-35(32,33)31-12-7-8-20(18-31)28-24-21(9-6-11-26-24)23-17-27-22-10-13-30(25(22)29-23)19-34-14-16-36(2,3)4/h6,9-11,13,17,20H,5,7-8,12,14-16,18-19H2,1-4H3,(H,26,28)/t20-/m0/s1
InChIKeyQBAGUMIYZCASIG-FQEVSTJZSA-N
XLogP4.42
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.77
LogP ≤ 54.42
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-[(3S)-1-propylsulfonylpiperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyridin-2-amine?
The IUPAC name of N-[(3S)-1-propylsulfonylpiperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyridin-2-amine (CID 58177290) is N-[(3S)-1-propylsulfonylpiperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyridin-2-amine.
What is the SMILES notation for N-[(3S)-1-propylsulfonylpiperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyridin-2-amine?
The canonical SMILES for N-[(3S)-1-propylsulfonylpiperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyridin-2-amine is CCCS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3ccn(COCC[Si](C)(C)C)c3n2)C1.
What is the InChIKey of N-[(3S)-1-propylsulfonylpiperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyridin-2-amine?
The InChIKey is QBAGUMIYZCASIG-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H38N6O3SSi/c1-5-15-35(32,33)31-12-7-8-20(18-31)28-24-21(9-6-11-26-24)23-17-27-22-10-13-30(25(22)29-23)19-34-14-16-36(2,3)4/h6,9-11,13,17,20H,5,7-8,12,14-16,18-19H2,1-4H3,(H,26,28)/t20-/m0/s1.
What are the key properties of N-[(3S)-1-propylsulfonylpiperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyridin-2-amine?
N-[(3S)-1-propylsulfonylpiperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyridin-2-amine has a molecular weight of 530.77 g/mol, XLogP of 4.42, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-propylsulfonylpiperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyridin-2-amine is sourced from PubChem (CID 58177290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).