2-[[5-bromo-2-(3,3-dimethylbutyl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane

C18H30BrN3OSi — CID 168774100

IUPAC2-[[5-bromo-2-(3,3-dimethylbutyl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
SMILESCC(C)(C)CCc1ncc2c(Br)cn(COCC[Si](C)(C)C)c2n1
InChIInChI=1S/C18H30BrN3OSi/c1-18(2,3)8-7-16-20-11-14-15(19)12-22(17(14)21-16)13-23-9-10-24(4,5)6/h11-12H,7-10,13H2,1-6H3
InChIKeyPQBFXFXVIWJEHN-UHFFFAOYSA-N
MW412.45 g/mol
LogP5.48
Rot. Bonds7

About 2-[[5-bromo-2-(3,3-dimethylbutyl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane

2-[[5-bromo-2-(3,3-dimethylbutyl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane (PubChem CID 168774100) has the molecular formula C18H30BrN3OSi and a molecular weight of 412.45 g/mol. Its IUPAC name is 2-[[5-bromo-2-(3,3-dimethylbutyl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[5-bromo-2-(3,3-dimethylbutyl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
PubChem CID168774100
Molecular FormulaC18H30BrN3OSi
Molecular Weight412.45 g/mol
Exact Mass411.13
IUPAC Name2-[[5-bromo-2-(3,3-dimethylbutyl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
SMILESCC(C)(C)CCc1ncc2c(Br)cn(COCC[Si](C)(C)C)c2n1
InChIInChI=1S/C18H30BrN3OSi/c1-18(2,3)8-7-16-20-11-14-15(19)12-22(17(14)21-16)13-23-9-10-24(4,5)6/h11-12H,7-10,13H2,1-6H3
InChIKeyPQBFXFXVIWJEHN-UHFFFAOYSA-N
XLogP5.48
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.45
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(2-bromo-7-methylpyrrolo[2,3-b]pyrazin-5-yl)methoxy]ethyl-trimethylsilane
CID 86642309
2-[(5-bromo-3-iodopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane
CID 59297026
2-[(5-bromoimidazo[4,5-b]pyrazin-3-yl)methoxy]ethyl-trimethylsilane
CID 131742099
2-[[3-bromo-6-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
CID 162491542
2-[[2-bromo-7-(2-tert-butyl-1,3-dioxol-2-yl)pyrrolo[2,3-b]pyrazin-5-yl]methoxy]ethyl-trimethylsilane
CID 141242228
2-[(3-bromo-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)methoxy]ethyl-trimethylsilane
CID 141466960
2-[(3-bromo-7-methoxypyrrolo[2,3-c]pyridin-1-yl)methoxy]ethyl-trimethylsilane
CID 141388912
1-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]ethenol
CID 88906942
2-[[7-bromo-3-(4,4-dimethylpiperidin-1-yl)pyrrolo[2,3-b]pyrazin-5-yl]methoxy]ethyl-trimethylsilane
CID 157362664
4,6-dibromo-2-(2-trimethylsilylethoxymethyl)isoquinolin-1-one
CID 140829624
2-[(3-chloro-7-iodopyrrolo[2,3-b]pyrazin-5-yl)methoxy]ethyl-trimethylsilane
CID 155673212
4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide
CID 140827014

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-(3,3-dimethylbutyl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[5-bromo-2-(3,3-dimethylbutyl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane (CID 168774100) is 2-[[5-bromo-2-(3,3-dimethylbutyl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[5-bromo-2-(3,3-dimethylbutyl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[5-bromo-2-(3,3-dimethylbutyl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane is CC(C)(C)CCc1ncc2c(Br)cn(COCC[Si](C)(C)C)c2n1.
What is the InChIKey of 2-[[5-bromo-2-(3,3-dimethylbutyl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is PQBFXFXVIWJEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30BrN3OSi/c1-18(2,3)8-7-16-20-11-14-15(19)12-22(17(14)21-16)13-23-9-10-24(4,5)6/h11-12H,7-10,13H2,1-6H3.
What are the key properties of 2-[[5-bromo-2-(3,3-dimethylbutyl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
2-[[5-bromo-2-(3,3-dimethylbutyl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 412.45 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-(3,3-dimethylbutyl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 168774100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).