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

C29H36N6OSSi — CID 57477982

IUPAC2-[[4-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]methylsulfanyl]benzonitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4CCC(CSc5ccccc5C#N)CC4)c3)ncnc21
InChIInChI=1S/C29H36N6OSSi/c1-38(2,3)15-14-36-21-34-13-12-26-28(31-20-32-29(26)34)24-17-33-35(18-24)25-10-8-22(9-11-25)19-37-27-7-5-4-6-23(27)16-30/h4-7,12-13,17-18,20,22,25H,8-11,14-15,19,21H2,1-3H3
InChIKeyRXBNTPMJPVDWPV-UHFFFAOYSA-N
MW544.80 g/mol
LogP7.00
Rot. Bonds10

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

2-[[4-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]methylsulfanyl]benzonitrile (PubChem CID 57477982) has the molecular formula C29H36N6OSSi and a molecular weight of 544.80 g/mol. Its IUPAC name is 2-[[4-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]methylsulfanyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]methylsulfanyl]benzonitrile
PubChem CID57477982
Molecular FormulaC29H36N6OSSi
Molecular Weight544.80 g/mol
Exact Mass544.24
IUPAC Name2-[[4-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]methylsulfanyl]benzonitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4CCC(CSc5ccccc5C#N)CC4)c3)ncnc21
InChIInChI=1S/C29H36N6OSSi/c1-38(2,3)15-14-36-21-34-13-12-26-28(31-20-32-29(26)34)24-17-33-35(18-24)25-10-8-22(9-11-25)19-37-27-7-5-4-6-23(27)16-30/h4-7,12-13,17-18,20,22,25H,8-11,14-15,19,21H2,1-3H3
InChIKeyRXBNTPMJPVDWPV-UHFFFAOYSA-N
XLogP7.00
TPSA81.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.80
LogP ≤ 57.00
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-[[4-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]methylsulfanyl]benzonitrile?
The IUPAC name of 2-[[4-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]methylsulfanyl]benzonitrile (CID 57477982) is 2-[[4-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]methylsulfanyl]benzonitrile.
What is the SMILES notation for 2-[[4-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]methylsulfanyl]benzonitrile?
The canonical SMILES for 2-[[4-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]methylsulfanyl]benzonitrile is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4CCC(CSc5ccccc5C#N)CC4)c3)ncnc21.
What is the InChIKey of 2-[[4-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]methylsulfanyl]benzonitrile?
The InChIKey is RXBNTPMJPVDWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6OSSi/c1-38(2,3)15-14-36-21-34-13-12-26-28(31-20-32-29(26)34)24-17-33-35(18-24)25-10-8-22(9-11-25)19-37-27-7-5-4-6-23(27)16-30/h4-7,12-13,17-18,20,22,25H,8-11,14-15,19,21H2,1-3H3.
What are the key properties of 2-[[4-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]methylsulfanyl]benzonitrile?
2-[[4-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]methylsulfanyl]benzonitrile has a molecular weight of 544.80 g/mol, XLogP of 7.00, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]methylsulfanyl]benzonitrile is sourced from PubChem (CID 57477982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).