[3-[3-[[2,5-dichloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]propoxy]-4-nitrophenyl]boronic acid

C21H28BCl2N5O6Si — CID 174147133

IUPAC[3-[3-[[2,5-dichloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]propoxy]-4-nitrophenyl]boronic acid
SMILESC[Si](C)(C)CCOCn1cc(Cl)c2c(NCCCOc3cc(B(O)O)ccc3[N+](=O)[O-])nc(Cl)nc21
InChIInChI=1S/C21H28BCl2N5O6Si/c1-36(2,3)10-9-34-13-28-12-15(23)18-19(26-21(24)27-20(18)28)25-7-4-8-35-17-11-14(22(30)31)5-6-16(17)29(32)33/h5-6,11-12,30-31H,4,7-10,13H2,1-3H3,(H,25,26,27)
InChIKeyZFMKWUNLFPZWIW-UHFFFAOYSA-N
MW556.29 g/mol
LogP3.52
Rot. Bonds13

About [3-[3-[[2,5-dichloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]propoxy]-4-nitrophenyl]boronic acid

[3-[3-[[2,5-dichloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]propoxy]-4-nitrophenyl]boronic acid (PubChem CID 174147133) has the molecular formula C21H28BCl2N5O6Si and a molecular weight of 556.29 g/mol. Its IUPAC name is [3-[3-[[2,5-dichloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]propoxy]-4-nitrophenyl]boronic acid.

Molecular Properties

Compound Name[3-[3-[[2,5-dichloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]propoxy]-4-nitrophenyl]boronic acid
PubChem CID174147133
Molecular FormulaC21H28BCl2N5O6Si
Molecular Weight556.29 g/mol
Exact Mass555.13
IUPAC Name[3-[3-[[2,5-dichloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]propoxy]-4-nitrophenyl]boronic acid
SMILESC[Si](C)(C)CCOCn1cc(Cl)c2c(NCCCOc3cc(B(O)O)ccc3[N+](=O)[O-])nc(Cl)nc21
InChIInChI=1S/C21H28BCl2N5O6Si/c1-36(2,3)10-9-34-13-28-12-15(23)18-19(26-21(24)27-20(18)28)25-7-4-8-35-17-11-14(22(30)31)5-6-16(17)29(32)33/h5-6,11-12,30-31H,4,7-10,13H2,1-3H3,(H,25,26,27)
InChIKeyZFMKWUNLFPZWIW-UHFFFAOYSA-N
XLogP3.52
TPSA144.80 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.29
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[3-[[2,5-dichloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]propoxy]-4-nitrophenyl]boronic acid?
The IUPAC name of [3-[3-[[2,5-dichloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]propoxy]-4-nitrophenyl]boronic acid (CID 174147133) is [3-[3-[[2,5-dichloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]propoxy]-4-nitrophenyl]boronic acid.
What is the SMILES notation for [3-[3-[[2,5-dichloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]propoxy]-4-nitrophenyl]boronic acid?
The canonical SMILES for [3-[3-[[2,5-dichloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]propoxy]-4-nitrophenyl]boronic acid is C[Si](C)(C)CCOCn1cc(Cl)c2c(NCCCOc3cc(B(O)O)ccc3[N+](=O)[O-])nc(Cl)nc21.
What is the InChIKey of [3-[3-[[2,5-dichloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]propoxy]-4-nitrophenyl]boronic acid?
The InChIKey is ZFMKWUNLFPZWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BCl2N5O6Si/c1-36(2,3)10-9-34-13-28-12-15(23)18-19(26-21(24)27-20(18)28)25-7-4-8-35-17-11-14(22(30)31)5-6-16(17)29(32)33/h5-6,11-12,30-31H,4,7-10,13H2,1-3H3,(H,25,26,27).
What are the key properties of [3-[3-[[2,5-dichloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]propoxy]-4-nitrophenyl]boronic acid?
[3-[3-[[2,5-dichloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]propoxy]-4-nitrophenyl]boronic acid has a molecular weight of 556.29 g/mol, XLogP of 3.52, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[[2,5-dichloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]propoxy]-4-nitrophenyl]boronic acid is sourced from PubChem (CID 174147133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).