4-[4-(2-fluoro-4-isocyanobenzoyl)-2-(hydroxymethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile

C32H38FN9O3Si — CID 58180945

IUPAC4-[4-(2-fluoro-4-isocyanobenzoyl)-2-(hydroxymethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile
SMILES[C-]#[N+]c1ccc(C(=O)N2CCN(CC(CC#N)n3cc(-c4ncnc5c4ccn5COCC[Si](C)(C)C)cn3)C(CO)C2)c(F)c1
InChIInChI=1S/C32H38FN9O3Si/c1-35-24-5-6-27(29(33)15-24)32(44)40-12-11-39(26(19-40)20-43)18-25(7-9-34)42-17-23(16-38-42)30-28-8-10-41(31(28)37-21-36-30)22-45-13-14-46(2,3)4/h5-6,8,10,15-17,21,25-26,43H,7,11-14,18-20,22H2,2-4H3
InChIKeyYGBKNNYRHMJSAQ-UHFFFAOYSA-N
MW643.80 g/mol
LogP4.57
Rot. Bonds12

About 4-[4-(2-fluoro-4-isocyanobenzoyl)-2-(hydroxymethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile

4-[4-(2-fluoro-4-isocyanobenzoyl)-2-(hydroxymethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile (PubChem CID 58180945) has the molecular formula C32H38FN9O3Si and a molecular weight of 643.80 g/mol. Its IUPAC name is 4-[4-(2-fluoro-4-isocyanobenzoyl)-2-(hydroxymethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[4-(2-fluoro-4-isocyanobenzoyl)-2-(hydroxymethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile
PubChem CID58180945
Molecular FormulaC32H38FN9O3Si
Molecular Weight643.80 g/mol
Exact Mass643.29
IUPAC Name4-[4-(2-fluoro-4-isocyanobenzoyl)-2-(hydroxymethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile
SMILES[C-]#[N+]c1ccc(C(=O)N2CCN(CC(CC#N)n3cc(-c4ncnc5c4ccn5COCC[Si](C)(C)C)cn3)C(CO)C2)c(F)c1
InChIInChI=1S/C32H38FN9O3Si/c1-35-24-5-6-27(29(33)15-24)32(44)40-12-11-39(26(19-40)20-43)18-25(7-9-34)42-17-23(16-38-42)30-28-8-10-41(31(28)37-21-36-30)22-45-13-14-46(2,3)4/h5-6,8,10,15-17,21,25-26,43H,7,11-14,18-20,22H2,2-4H3
InChIKeyYGBKNNYRHMJSAQ-UHFFFAOYSA-N
XLogP4.57
TPSA129.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.80
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-fluoro-4-isocyanobenzoyl)-2-(hydroxymethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile?
The IUPAC name of 4-[4-(2-fluoro-4-isocyanobenzoyl)-2-(hydroxymethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile (CID 58180945) is 4-[4-(2-fluoro-4-isocyanobenzoyl)-2-(hydroxymethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile.
What is the SMILES notation for 4-[4-(2-fluoro-4-isocyanobenzoyl)-2-(hydroxymethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile?
The canonical SMILES for 4-[4-(2-fluoro-4-isocyanobenzoyl)-2-(hydroxymethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile is [C-]#[N+]c1ccc(C(=O)N2CCN(CC(CC#N)n3cc(-c4ncnc5c4ccn5COCC[Si](C)(C)C)cn3)C(CO)C2)c(F)c1.
What is the InChIKey of 4-[4-(2-fluoro-4-isocyanobenzoyl)-2-(hydroxymethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile?
The InChIKey is YGBKNNYRHMJSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN9O3Si/c1-35-24-5-6-27(29(33)15-24)32(44)40-12-11-39(26(19-40)20-43)18-25(7-9-34)42-17-23(16-38-42)30-28-8-10-41(31(28)37-21-36-30)22-45-13-14-46(2,3)4/h5-6,8,10,15-17,21,25-26,43H,7,11-14,18-20,22H2,2-4H3.
What are the key properties of 4-[4-(2-fluoro-4-isocyanobenzoyl)-2-(hydroxymethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile?
4-[4-(2-fluoro-4-isocyanobenzoyl)-2-(hydroxymethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile has a molecular weight of 643.80 g/mol, XLogP of 4.57, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-fluoro-4-isocyanobenzoyl)-2-(hydroxymethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile is sourced from PubChem (CID 58180945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).