2-[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]acetonitrile

C23H32N6OSi — CID 57477987

IUPAC2-[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]acetonitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4CCCC(CC#N)C4)c3)ncnc21
InChIInChI=1S/C23H32N6OSi/c1-31(2,3)12-11-30-17-28-10-8-21-22(25-16-26-23(21)28)19-14-27-29(15-19)20-6-4-5-18(13-20)7-9-24/h8,10,14-16,18,20H,4-7,11-13,17H2,1-3H3
InChIKeyGERLUVCWIDLXTF-UHFFFAOYSA-N
MW436.64 g/mol
LogP5.25
Rot. Bonds8

About 2-[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]acetonitrile

2-[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]acetonitrile (PubChem CID 57477987) has the molecular formula C23H32N6OSi and a molecular weight of 436.64 g/mol. Its IUPAC name is 2-[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]acetonitrile.

Molecular Properties

Compound Name2-[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]acetonitrile
PubChem CID57477987
Molecular FormulaC23H32N6OSi
Molecular Weight436.64 g/mol
Exact Mass436.24
IUPAC Name2-[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]acetonitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4CCCC(CC#N)C4)c3)ncnc21
InChIInChI=1S/C23H32N6OSi/c1-31(2,3)12-11-30-17-28-10-8-21-22(25-16-26-23(21)28)19-14-27-29(15-19)20-6-4-5-18(13-20)7-9-24/h8,10,14-16,18,20H,4-7,11-13,17H2,1-3H3
InChIKeyGERLUVCWIDLXTF-UHFFFAOYSA-N
XLogP5.25
TPSA81.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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 2-[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]acetonitrile?
The IUPAC name of 2-[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]acetonitrile (CID 57477987) is 2-[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]acetonitrile.
What is the SMILES notation for 2-[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]acetonitrile?
The canonical SMILES for 2-[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]acetonitrile is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4CCCC(CC#N)C4)c3)ncnc21.
What is the InChIKey of 2-[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]acetonitrile?
The InChIKey is GERLUVCWIDLXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6OSi/c1-31(2,3)12-11-30-17-28-10-8-21-22(25-16-26-23(21)28)19-14-27-29(15-19)20-6-4-5-18(13-20)7-9-24/h8,10,14-16,18,20H,4-7,11-13,17H2,1-3H3.
What are the key properties of 2-[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]acetonitrile?
2-[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]acetonitrile has a molecular weight of 436.64 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]acetonitrile is sourced from PubChem (CID 57477987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).