methyl 3-amino-7-iodo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-2-carboxylate

C14H21IN4O3Si — CID 142755280

IUPACmethyl 3-amino-7-iodo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-2-carboxylate
SMILESCOC(=O)c1nc2c(I)cn(COCC[Si](C)(C)C)c2nc1N
InChIInChI=1S/C14H21IN4O3Si/c1-21-14(20)11-12(16)18-13-10(17-11)9(15)7-19(13)8-22-5-6-23(2,3)4/h7H,5-6,8H2,1-4H3,(H2,16,18)
InChIKeyORLLPDBSFKAWPQ-UHFFFAOYSA-N
MW448.34 g/mol
LogP2.72
Rot. Bonds6

About methyl 3-amino-7-iodo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-2-carboxylate

methyl 3-amino-7-iodo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-2-carboxylate (PubChem CID 142755280) has the molecular formula C14H21IN4O3Si and a molecular weight of 448.34 g/mol. Its IUPAC name is methyl 3-amino-7-iodo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-7-iodo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-2-carboxylate
PubChem CID142755280
Molecular FormulaC14H21IN4O3Si
Molecular Weight448.34 g/mol
Exact Mass448.04
IUPAC Namemethyl 3-amino-7-iodo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-2-carboxylate
SMILESCOC(=O)c1nc2c(I)cn(COCC[Si](C)(C)C)c2nc1N
InChIInChI=1S/C14H21IN4O3Si/c1-21-14(20)11-12(16)18-13-10(17-11)9(15)7-19(13)8-22-5-6-23(2,3)4/h7H,5-6,8H2,1-4H3,(H2,16,18)
InChIKeyORLLPDBSFKAWPQ-UHFFFAOYSA-N
XLogP2.72
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.34
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[3-chloro-7-iodo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]ethanone
CID 157393930
methyl 3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-6-carboxylate
CID 162383246
2-[(3-chloro-7-iodopyrrolo[2,3-b]pyrazin-5-yl)methoxy]ethyl-trimethylsilane
CID 155673212
methyl 2-formyl-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate
CID 58638526
2-[(2,4-dichloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane
CID 86679621
2-[(3-chloro-5-iodopyrrolo[2,3-c]pyridazin-7-yl)methoxy]ethyl-trimethylsilane
CID 170546086
methyl 4-nitroso-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate
CID 175614777
5-iodo-2,3-dimethyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 167537057
2-[(4-chloro-5-iodo-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane
CID 86706959
1-(2-trimethylsilylethoxymethyl)imidazole-2,4-dicarboxylic acid
CID 159721123
N-ethyl-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine
CID 58395851
methyl 5-bromo-2-methyl-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate
CID 153484145

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-7-iodo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-amino-7-iodo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-2-carboxylate (CID 142755280) is methyl 3-amino-7-iodo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-amino-7-iodo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-amino-7-iodo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-2-carboxylate is COC(=O)c1nc2c(I)cn(COCC[Si](C)(C)C)c2nc1N.
What is the InChIKey of methyl 3-amino-7-iodo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-2-carboxylate?
The InChIKey is ORLLPDBSFKAWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21IN4O3Si/c1-21-14(20)11-12(16)18-13-10(17-11)9(15)7-19(13)8-22-5-6-23(2,3)4/h7H,5-6,8H2,1-4H3,(H2,16,18).
What are the key properties of methyl 3-amino-7-iodo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-2-carboxylate?
methyl 3-amino-7-iodo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-2-carboxylate has a molecular weight of 448.34 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-7-iodo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-2-carboxylate is sourced from PubChem (CID 142755280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).