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

C28H34N6O2Si — CID 67017195

IUPAC2-[3-phenylmethoxy-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CC(OCc5ccccc5)C4)c3)ncnc21
InChIInChI=1S/C28H34N6O2Si/c1-37(2,3)14-13-35-21-33-12-9-25-26(30-20-31-27(25)33)23-17-32-34(18-23)28(10-11-29)15-24(16-28)36-19-22-7-5-4-6-8-22/h4-9,12,17-18,20,24H,10,13-16,19,21H2,1-3H3
InChIKeyVLVFHWBLMPOUAR-UHFFFAOYSA-N
MW514.71 g/mol
LogP5.60
Rot. Bonds11

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

2-[3-phenylmethoxy-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile (PubChem CID 67017195) has the molecular formula C28H34N6O2Si and a molecular weight of 514.71 g/mol. Its IUPAC name is 2-[3-phenylmethoxy-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile.

Molecular Properties

Compound Name2-[3-phenylmethoxy-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile
PubChem CID67017195
Molecular FormulaC28H34N6O2Si
Molecular Weight514.71 g/mol
Exact Mass514.25
IUPAC Name2-[3-phenylmethoxy-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CC(OCc5ccccc5)C4)c3)ncnc21
InChIInChI=1S/C28H34N6O2Si/c1-37(2,3)14-13-35-21-33-12-9-25-26(30-20-31-27(25)33)23-17-32-34(18-23)28(10-11-29)15-24(16-28)36-19-22-7-5-4-6-8-22/h4-9,12,17-18,20,24H,10,13-16,19,21H2,1-3H3
InChIKeyVLVFHWBLMPOUAR-UHFFFAOYSA-N
XLogP5.60
TPSA90.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.71
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-phenylmethoxy-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile?
The IUPAC name of 2-[3-phenylmethoxy-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile (CID 67017195) is 2-[3-phenylmethoxy-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile.
What is the SMILES notation for 2-[3-phenylmethoxy-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile?
The canonical SMILES for 2-[3-phenylmethoxy-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CC(OCc5ccccc5)C4)c3)ncnc21.
What is the InChIKey of 2-[3-phenylmethoxy-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile?
The InChIKey is VLVFHWBLMPOUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O2Si/c1-37(2,3)14-13-35-21-33-12-9-25-26(30-20-31-27(25)33)23-17-32-34(18-23)28(10-11-29)15-24(16-28)36-19-22-7-5-4-6-8-22/h4-9,12,17-18,20,24H,10,13-16,19,21H2,1-3H3.
What are the key properties of 2-[3-phenylmethoxy-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile?
2-[3-phenylmethoxy-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile has a molecular weight of 514.71 g/mol, XLogP of 5.60, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-phenylmethoxy-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile is sourced from PubChem (CID 67017195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).