N-[(3S)-1-propylsulfonylpiperidin-3-yl]-3-[1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]pyridin-2-amine

C24H37N7O3SSi — CID 58177311

IUPACN-[(3S)-1-propylsulfonylpiperidin-3-yl]-3-[1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]pyridin-2-amine
SMILESCCCS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3c(ncn3COCC[Si](C)(C)C)n2)C1
InChIInChI=1S/C24H37N7O3SSi/c1-5-13-35(32,33)31-11-7-8-19(16-31)28-22-20(9-6-10-25-22)21-15-26-24-23(29-21)27-17-30(24)18-34-12-14-36(2,3)4/h6,9-10,15,17,19H,5,7-8,11-14,16,18H2,1-4H3,(H,25,28)/t19-/m0/s1
InChIKeyAHRJGEAHMATSHS-IBGZPJMESA-N
MW531.76 g/mol
LogP3.82
Rot. Bonds11

About N-[(3S)-1-propylsulfonylpiperidin-3-yl]-3-[1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]pyridin-2-amine

N-[(3S)-1-propylsulfonylpiperidin-3-yl]-3-[1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]pyridin-2-amine (PubChem CID 58177311) has the molecular formula C24H37N7O3SSi and a molecular weight of 531.76 g/mol. Its IUPAC name is N-[(3S)-1-propylsulfonylpiperidin-3-yl]-3-[1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]pyridin-2-amine.

Molecular Properties

Compound NameN-[(3S)-1-propylsulfonylpiperidin-3-yl]-3-[1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]pyridin-2-amine
PubChem CID58177311
Molecular FormulaC24H37N7O3SSi
Molecular Weight531.76 g/mol
Exact Mass531.24
IUPAC NameN-[(3S)-1-propylsulfonylpiperidin-3-yl]-3-[1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]pyridin-2-amine
SMILESCCCS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3c(ncn3COCC[Si](C)(C)C)n2)C1
InChIInChI=1S/C24H37N7O3SSi/c1-5-13-35(32,33)31-11-7-8-19(16-31)28-22-20(9-6-10-25-22)21-15-26-24-23(29-21)27-17-30(24)18-34-12-14-36(2,3)4/h6,9-10,15,17,19H,5,7-8,11-14,16,18H2,1-4H3,(H,25,28)/t19-/m0/s1
InChIKeyAHRJGEAHMATSHS-IBGZPJMESA-N
XLogP3.82
TPSA115.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.76
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]pyridin-2-amine?
The IUPAC name of N-[(3S)-1-propylsulfonylpiperidin-3-yl]-3-[1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]pyridin-2-amine (CID 58177311) is N-[(3S)-1-propylsulfonylpiperidin-3-yl]-3-[1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]pyridin-2-amine.
What is the SMILES notation for N-[(3S)-1-propylsulfonylpiperidin-3-yl]-3-[1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]pyridin-2-amine?
The canonical SMILES for N-[(3S)-1-propylsulfonylpiperidin-3-yl]-3-[1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]pyridin-2-amine is CCCS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3c(ncn3COCC[Si](C)(C)C)n2)C1.
What is the InChIKey of N-[(3S)-1-propylsulfonylpiperidin-3-yl]-3-[1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]pyridin-2-amine?
The InChIKey is AHRJGEAHMATSHS-IBGZPJMESA-N. The full InChI is InChI=1S/C24H37N7O3SSi/c1-5-13-35(32,33)31-11-7-8-19(16-31)28-22-20(9-6-10-25-22)21-15-26-24-23(29-21)27-17-30(24)18-34-12-14-36(2,3)4/h6,9-10,15,17,19H,5,7-8,11-14,16,18H2,1-4H3,(H,25,28)/t19-/m0/s1.
What are the key properties of N-[(3S)-1-propylsulfonylpiperidin-3-yl]-3-[1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]pyridin-2-amine?
N-[(3S)-1-propylsulfonylpiperidin-3-yl]-3-[1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]pyridin-2-amine has a molecular weight of 531.76 g/mol, XLogP of 3.82, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-propylsulfonylpiperidin-3-yl]-3-[1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]pyridin-2-amine is sourced from PubChem (CID 58177311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).