[[4-[7-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-ethenylpyrimidin-2-yl]amino] piperidine-1-carboxylate

C26H34BrN5O3Si — CID 142751826

IUPAC[[4-[7-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-ethenylpyrimidin-2-yl]amino] piperidine-1-carboxylate
SMILESC=Cc1cnc(NOC(=O)N2CCCCC2)nc1-c1cn(COCC[Si](C)(C)C)c2c(Br)cccc12
InChIInChI=1S/C26H34BrN5O3Si/c1-5-19-16-28-25(30-35-26(33)31-12-7-6-8-13-31)29-23(19)21-17-32(18-34-14-15-36(2,3)4)24-20(21)10-9-11-22(24)27/h5,9-11,16-17H,1,6-8,12-15,18H2,2-4H3,(H,28,29,30)
InChIKeyWWNKISSLVWHNAH-UHFFFAOYSA-N
MW572.58 g/mol
LogP6.77
Rot. Bonds9

About [[4-[7-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-ethenylpyrimidin-2-yl]amino] piperidine-1-carboxylate

[[4-[7-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-ethenylpyrimidin-2-yl]amino] piperidine-1-carboxylate (PubChem CID 142751826) has the molecular formula C26H34BrN5O3Si and a molecular weight of 572.58 g/mol. Its IUPAC name is [[4-[7-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-ethenylpyrimidin-2-yl]amino] piperidine-1-carboxylate.

Molecular Properties

Compound Name[[4-[7-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-ethenylpyrimidin-2-yl]amino] piperidine-1-carboxylate
PubChem CID142751826
Molecular FormulaC26H34BrN5O3Si
Molecular Weight572.58 g/mol
Exact Mass571.16
IUPAC Name[[4-[7-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-ethenylpyrimidin-2-yl]amino] piperidine-1-carboxylate
SMILESC=Cc1cnc(NOC(=O)N2CCCCC2)nc1-c1cn(COCC[Si](C)(C)C)c2c(Br)cccc12
InChIInChI=1S/C26H34BrN5O3Si/c1-5-19-16-28-25(30-35-26(33)31-12-7-6-8-13-31)29-23(19)21-17-32(18-34-14-15-36(2,3)4)24-20(21)10-9-11-22(24)27/h5,9-11,16-17H,1,6-8,12-15,18H2,2-4H3,(H,28,29,30)
InChIKeyWWNKISSLVWHNAH-UHFFFAOYSA-N
XLogP6.77
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.58
LogP ≤ 56.77
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole-4-carboxylic acid
CID 175080684
tert-butyl (3S)-3-[[5-iodo-4-[6-isocyano-1-(2-trimethylsilylethoxymethyl)indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 167376030
[2-(pyrrolidine-1-carbonyloxy)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl] pyrrolidine-1-carboxylate
CID 162131335
tert-butyl (3S)-3-[[4-[7-(3-hydroxy-3-methylbutyl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)-2H-pyrimidin-1-yl]amino]piperidine-1-carboxylate
CID 170547775
N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1-(2-trimethylsilylethoxymethyl)indol-7-yl]-2-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]propanamide
CID 153289197
2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1-(2-trimethylsilylethoxymethyl)indol-7-yl]propanamide
CID 153289173
tert-butyl 3-[[5-formyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
CID 58078671
tert-butyl 4-[[5-chloro-4-[3-methoxycarbonyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 171839823
1-(3-bromophenyl)-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]ethane-1,2-dione
CID 59772725
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
4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide
CID 140827014
2-[(3-bromo-7-methoxypyrrolo[2,3-c]pyridin-1-yl)methoxy]ethyl-trimethylsilane
CID 141388912

Frequently Asked Questions

What is the IUPAC name of [[4-[7-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-ethenylpyrimidin-2-yl]amino] piperidine-1-carboxylate?
The IUPAC name of [[4-[7-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-ethenylpyrimidin-2-yl]amino] piperidine-1-carboxylate (CID 142751826) is [[4-[7-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-ethenylpyrimidin-2-yl]amino] piperidine-1-carboxylate.
What is the SMILES notation for [[4-[7-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-ethenylpyrimidin-2-yl]amino] piperidine-1-carboxylate?
The canonical SMILES for [[4-[7-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-ethenylpyrimidin-2-yl]amino] piperidine-1-carboxylate is C=Cc1cnc(NOC(=O)N2CCCCC2)nc1-c1cn(COCC[Si](C)(C)C)c2c(Br)cccc12.
What is the InChIKey of [[4-[7-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-ethenylpyrimidin-2-yl]amino] piperidine-1-carboxylate?
The InChIKey is WWNKISSLVWHNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34BrN5O3Si/c1-5-19-16-28-25(30-35-26(33)31-12-7-6-8-13-31)29-23(19)21-17-32(18-34-14-15-36(2,3)4)24-20(21)10-9-11-22(24)27/h5,9-11,16-17H,1,6-8,12-15,18H2,2-4H3,(H,28,29,30).
What are the key properties of [[4-[7-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-ethenylpyrimidin-2-yl]amino] piperidine-1-carboxylate?
[[4-[7-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-ethenylpyrimidin-2-yl]amino] piperidine-1-carboxylate has a molecular weight of 572.58 g/mol, XLogP of 6.77, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[7-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-ethenylpyrimidin-2-yl]amino] piperidine-1-carboxylate is sourced from PubChem (CID 142751826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).