1-(1-propan-2-ylsulfonylpiperidin-3-yl)-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea

C21H36N6O4SSi — CID 67385861

IUPAC1-(1-propan-2-ylsulfonylpiperidin-3-yl)-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
SMILESCC(C)S(=O)(=O)N1CCCC(NC(=O)Nc2cnc3c(ccn3COCC[Si](C)(C)C)n2)C1
InChIInChI=1S/C21H36N6O4SSi/c1-16(2)32(29,30)27-9-6-7-17(14-27)23-21(28)25-19-13-22-20-18(24-19)8-10-26(20)15-31-11-12-33(3,4)5/h8,10,13,16-17H,6-7,9,11-12,14-15H2,1-5H3,(H2,23,24,25,28)
InChIKeyDJVRCIXNKDWGKW-UHFFFAOYSA-N
MW496.71 g/mol
LogP3.07
Rot. Bonds9

About 1-(1-propan-2-ylsulfonylpiperidin-3-yl)-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea

1-(1-propan-2-ylsulfonylpiperidin-3-yl)-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea (PubChem CID 67385861) has the molecular formula C21H36N6O4SSi and a molecular weight of 496.71 g/mol. Its IUPAC name is 1-(1-propan-2-ylsulfonylpiperidin-3-yl)-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea.

Molecular Properties

Compound Name1-(1-propan-2-ylsulfonylpiperidin-3-yl)-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
PubChem CID67385861
Molecular FormulaC21H36N6O4SSi
Molecular Weight496.71 g/mol
Exact Mass496.23
IUPAC Name1-(1-propan-2-ylsulfonylpiperidin-3-yl)-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
SMILESCC(C)S(=O)(=O)N1CCCC(NC(=O)Nc2cnc3c(ccn3COCC[Si](C)(C)C)n2)C1
InChIInChI=1S/C21H36N6O4SSi/c1-16(2)32(29,30)27-9-6-7-17(14-27)23-21(28)25-19-13-22-20-18(24-19)8-10-26(20)15-31-11-12-33(3,4)5/h8,10,13,16-17H,6-7,9,11-12,14-15H2,1-5H3,(H2,23,24,25,28)
InChIKeyDJVRCIXNKDWGKW-UHFFFAOYSA-N
XLogP3.07
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.71
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(1-cyclopropyl-2,2,2-trifluoroethyl)sulfonylpiperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
CID 67386073
1-(azepan-3-yl)-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
CID 67385496
1-[(3S)-pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea;trihydrochloride
CID 67386331
tert-butyl 3-[[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamoylamino]azepane-1-carboxylate
CID 67385442
1-[(1R,3R)-3-aminocyclopentyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
CID 67431269
1-[(1-acetylpiperidin-4-yl)methyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
CID 67385825
1-[(1S,3S)-3-(1,3-dioxoisoindol-2-yl)cyclopentyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
CID 86642313
tert-butyl 3-[[[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamoylamino]methyl]piperidine-1-carboxylate
CID 67385024
1-(piperidin-2-ylmethyl)-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea;dihydrochloride
CID 67385466
tert-butyl 4-methyl-5-[[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamoylamino]azepane-1-carboxylate
CID 67386251
1-(2-oxo-1-pyrrolidin-2-ylpropyl)-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
CID 67385980
1-(1-cyclopropylsulfonylpiperidin-3-yl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
CID 46233745

Frequently Asked Questions

What is the IUPAC name of 1-(1-propan-2-ylsulfonylpiperidin-3-yl)-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea?
The IUPAC name of 1-(1-propan-2-ylsulfonylpiperidin-3-yl)-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea (CID 67385861) is 1-(1-propan-2-ylsulfonylpiperidin-3-yl)-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea.
What is the SMILES notation for 1-(1-propan-2-ylsulfonylpiperidin-3-yl)-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea?
The canonical SMILES for 1-(1-propan-2-ylsulfonylpiperidin-3-yl)-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea is CC(C)S(=O)(=O)N1CCCC(NC(=O)Nc2cnc3c(ccn3COCC[Si](C)(C)C)n2)C1.
What is the InChIKey of 1-(1-propan-2-ylsulfonylpiperidin-3-yl)-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea?
The InChIKey is DJVRCIXNKDWGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N6O4SSi/c1-16(2)32(29,30)27-9-6-7-17(14-27)23-21(28)25-19-13-22-20-18(24-19)8-10-26(20)15-31-11-12-33(3,4)5/h8,10,13,16-17H,6-7,9,11-12,14-15H2,1-5H3,(H2,23,24,25,28).
What are the key properties of 1-(1-propan-2-ylsulfonylpiperidin-3-yl)-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea?
1-(1-propan-2-ylsulfonylpiperidin-3-yl)-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea has a molecular weight of 496.71 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-propan-2-ylsulfonylpiperidin-3-yl)-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea is sourced from PubChem (CID 67385861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).