5-bromo-N-methyl-N-[1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]pyrazin-2-amine

C21H30BrN7OSi — CID 87139795

IUPAC5-bromo-N-methyl-N-[1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]pyrazin-2-amine
SMILESCN(c1cnc(Br)cn1)C1CCN(c2ncnc3c2ccn3COCC[Si](C)(C)C)C1
InChIInChI=1S/C21H30BrN7OSi/c1-27(19-12-23-18(22)11-24-19)16-5-7-28(13-16)20-17-6-8-29(21(17)26-14-25-20)15-30-9-10-31(2,3)4/h6,8,11-12,14,16H,5,7,9-10,13,15H2,1-4H3
InChIKeyQKZBXWGSLDPPRK-UHFFFAOYSA-N
MW504.51 g/mol
LogP4.01
Rot. Bonds8

About 5-bromo-N-methyl-N-[1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]pyrazin-2-amine

5-bromo-N-methyl-N-[1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]pyrazin-2-amine (PubChem CID 87139795) has the molecular formula C21H30BrN7OSi and a molecular weight of 504.51 g/mol. Its IUPAC name is 5-bromo-N-methyl-N-[1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]pyrazin-2-amine.

Molecular Properties

Compound Name5-bromo-N-methyl-N-[1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]pyrazin-2-amine
PubChem CID87139795
Molecular FormulaC21H30BrN7OSi
Molecular Weight504.51 g/mol
Exact Mass503.15
IUPAC Name5-bromo-N-methyl-N-[1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]pyrazin-2-amine
SMILESCN(c1cnc(Br)cn1)C1CCN(c2ncnc3c2ccn3COCC[Si](C)(C)C)C1
InChIInChI=1S/C21H30BrN7OSi/c1-27(19-12-23-18(22)11-24-19)16-5-7-28(13-16)20-17-6-8-29(21(17)26-14-25-20)15-30-9-10-31(2,3)4/h6,8,11-12,14,16H,5,7,9-10,13,15H2,1-4H3
InChIKeyQKZBXWGSLDPPRK-UHFFFAOYSA-N
XLogP4.01
TPSA72.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.51
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-methyl-N-[1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]pyrazin-2-amine?
The IUPAC name of 5-bromo-N-methyl-N-[1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]pyrazin-2-amine (CID 87139795) is 5-bromo-N-methyl-N-[1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]pyrazin-2-amine.
What is the SMILES notation for 5-bromo-N-methyl-N-[1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]pyrazin-2-amine?
The canonical SMILES for 5-bromo-N-methyl-N-[1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]pyrazin-2-amine is CN(c1cnc(Br)cn1)C1CCN(c2ncnc3c2ccn3COCC[Si](C)(C)C)C1.
What is the InChIKey of 5-bromo-N-methyl-N-[1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]pyrazin-2-amine?
The InChIKey is QKZBXWGSLDPPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BrN7OSi/c1-27(19-12-23-18(22)11-24-19)16-5-7-28(13-16)20-17-6-8-29(21(17)26-14-25-20)15-30-9-10-31(2,3)4/h6,8,11-12,14,16H,5,7,9-10,13,15H2,1-4H3.
What are the key properties of 5-bromo-N-methyl-N-[1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]pyrazin-2-amine?
5-bromo-N-methyl-N-[1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]pyrazin-2-amine has a molecular weight of 504.51 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-methyl-N-[1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]pyrazin-2-amine is sourced from PubChem (CID 87139795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).