N-[(3R,5S)-5-aminooxan-3-yl]-2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide

C18H28BrN5O3Si — CID 71574172

IUPACN-[(3R,5S)-5-aminooxan-3-yl]-2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC[Si](C)(C)CCOCn1cc(C(=O)N[C@H]2COC[C@@H](N)C2)c2nc(Br)cnc21
InChIInChI=1S/C18H28BrN5O3Si/c1-28(2,3)5-4-26-11-24-8-14(16-17(24)21-7-15(19)23-16)18(25)22-13-6-12(20)9-27-10-13/h7-8,12-13H,4-6,9-11,20H2,1-3H3,(H,22,25)/t12-,13+/m0/s1
InChIKeyJVNCITDASSQYIP-QWHCGFSZSA-N
MW470.44 g/mol
LogP2.35
Rot. Bonds7

About N-[(3R,5S)-5-aminooxan-3-yl]-2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide

N-[(3R,5S)-5-aminooxan-3-yl]-2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71574172) has the molecular formula C18H28BrN5O3Si and a molecular weight of 470.44 g/mol. Its IUPAC name is N-[(3R,5S)-5-aminooxan-3-yl]-2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[(3R,5S)-5-aminooxan-3-yl]-2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID71574172
Molecular FormulaC18H28BrN5O3Si
Molecular Weight470.44 g/mol
Exact Mass469.11
IUPAC NameN-[(3R,5S)-5-aminooxan-3-yl]-2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC[Si](C)(C)CCOCn1cc(C(=O)N[C@H]2COC[C@@H](N)C2)c2nc(Br)cnc21
InChIInChI=1S/C18H28BrN5O3Si/c1-28(2,3)5-4-26-11-24-8-14(16-17(24)21-7-15(19)23-16)18(25)22-13-6-12(20)9-27-10-13/h7-8,12-13H,4-6,9-11,20H2,1-3H3,(H,22,25)/t12-,13+/m0/s1
InChIKeyJVNCITDASSQYIP-QWHCGFSZSA-N
XLogP2.35
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.44
LogP ≤ 52.35
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

2-bromo-N-propan-2-yl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 58522279
(3R)-1-benzylpyrrolidin-3-amine;N-[(3R)-1-benzylpyrrolidin-3-yl]-2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide;2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 159331055
5-bromo-N-(oxetan-3-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carboxamide
CID 175983804
2-bromo-N-(4-methylpiperidin-4-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 71574168
1-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]ethenol
CID 88906942
2-bromo-N-[(1S)-1-(1,3-oxazol-2-yl)ethyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 89424916
2-bromo-N-(1-pyridin-4-ylethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 86677968
2-bromo-N-[(2R)-3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 86657869
2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde;2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 161107897
2-[(2-bromo-7-methylpyrrolo[2,3-b]pyrazin-5-yl)methoxy]ethyl-trimethylsilane
CID 86642309
2-bromo-N-(1-pyridin-2-ylpropan-2-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide;2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid;1-pyridin-2-ylpropan-2-amine
CID 162032599
N-[(1S,3R)-3-(cyanomethyl)cyclopentyl]-2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 71285589

Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-5-aminooxan-3-yl]-2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-[(3R,5S)-5-aminooxan-3-yl]-2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71574172) is N-[(3R,5S)-5-aminooxan-3-yl]-2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-[(3R,5S)-5-aminooxan-3-yl]-2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-[(3R,5S)-5-aminooxan-3-yl]-2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is C[Si](C)(C)CCOCn1cc(C(=O)N[C@H]2COC[C@@H](N)C2)c2nc(Br)cnc21.
What is the InChIKey of N-[(3R,5S)-5-aminooxan-3-yl]-2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is JVNCITDASSQYIP-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H28BrN5O3Si/c1-28(2,3)5-4-26-11-24-8-14(16-17(24)21-7-15(19)23-16)18(25)22-13-6-12(20)9-27-10-13/h7-8,12-13H,4-6,9-11,20H2,1-3H3,(H,22,25)/t12-,13+/m0/s1.
What are the key properties of N-[(3R,5S)-5-aminooxan-3-yl]-2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-[(3R,5S)-5-aminooxan-3-yl]-2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 470.44 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-5-aminooxan-3-yl]-2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71574172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).