1-[(1-acetylpiperidin-4-yl)methyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea

C21H34N6O3Si — CID 67385825

IUPAC1-[(1-acetylpiperidin-4-yl)methyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
SMILESCC(=O)N1CCC(CNC(=O)Nc2cnc3c(ccn3COCC[Si](C)(C)C)n2)CC1
InChIInChI=1S/C21H34N6O3Si/c1-16(28)26-8-5-17(6-9-26)13-23-21(29)25-19-14-22-20-18(24-19)7-10-27(20)15-30-11-12-31(2,3)4/h7,10,14,17H,5-6,8-9,11-13,15H2,1-4H3,(H2,23,24,25,29)
InChIKeyHNVWYHXMOXPPMZ-UHFFFAOYSA-N
MW446.63 g/mol
LogP3.12
Rot. Bonds8

About 1-[(1-acetylpiperidin-4-yl)methyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea

1-[(1-acetylpiperidin-4-yl)methyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea (PubChem CID 67385825) has the molecular formula C21H34N6O3Si and a molecular weight of 446.63 g/mol. Its IUPAC name is 1-[(1-acetylpiperidin-4-yl)methyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea.

Molecular Properties

Compound Name1-[(1-acetylpiperidin-4-yl)methyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
PubChem CID67385825
Molecular FormulaC21H34N6O3Si
Molecular Weight446.63 g/mol
Exact Mass446.25
IUPAC Name1-[(1-acetylpiperidin-4-yl)methyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
SMILESCC(=O)N1CCC(CNC(=O)Nc2cnc3c(ccn3COCC[Si](C)(C)C)n2)CC1
InChIInChI=1S/C21H34N6O3Si/c1-16(28)26-8-5-17(6-9-26)13-23-21(29)25-19-14-22-20-18(24-19)7-10-27(20)15-30-11-12-31(2,3)4/h7,10,14,17H,5-6,8-9,11-13,15H2,1-4H3,(H2,23,24,25,29)
InChIKeyHNVWYHXMOXPPMZ-UHFFFAOYSA-N
XLogP3.12
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.63
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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
1-[(1R,3R)-3-aminocyclopentyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
CID 67431269
1-[(3S)-pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea;trihydrochloride
CID 67386331
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-(azepan-3-yl)-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
CID 67385496
tert-butyl 3-[[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamoylamino]azepane-1-carboxylate
CID 67385442
1-[(1S,3S)-3-(1,3-dioxoisoindol-2-yl)cyclopentyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
CID 86642313
4-chloro-N'-cyclooctyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbohydrazide
CID 59292010
N-cyclohexyl-6-methyl-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine
CID 58177295
4-[1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]piperidin-4-yl]butanoic acid
CID 174107603

Frequently Asked Questions

What is the IUPAC name of 1-[(1-acetylpiperidin-4-yl)methyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea?
The IUPAC name of 1-[(1-acetylpiperidin-4-yl)methyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea (CID 67385825) is 1-[(1-acetylpiperidin-4-yl)methyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea.
What is the SMILES notation for 1-[(1-acetylpiperidin-4-yl)methyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea?
The canonical SMILES for 1-[(1-acetylpiperidin-4-yl)methyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea is CC(=O)N1CCC(CNC(=O)Nc2cnc3c(ccn3COCC[Si](C)(C)C)n2)CC1.
What is the InChIKey of 1-[(1-acetylpiperidin-4-yl)methyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea?
The InChIKey is HNVWYHXMOXPPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O3Si/c1-16(28)26-8-5-17(6-9-26)13-23-21(29)25-19-14-22-20-18(24-19)7-10-27(20)15-30-11-12-31(2,3)4/h7,10,14,17H,5-6,8-9,11-13,15H2,1-4H3,(H2,23,24,25,29).
What are the key properties of 1-[(1-acetylpiperidin-4-yl)methyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea?
1-[(1-acetylpiperidin-4-yl)methyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea has a molecular weight of 446.63 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-acetylpiperidin-4-yl)methyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea is sourced from PubChem (CID 67385825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).