3-[4-(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile

C26H33N5OSi — CID 177211682

IUPAC3-[4-(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
SMILESCCC12CC1CN(c1ncnc3c1c(-c1cccc(C#N)c1)cn3COCC[Si](C)(C)C)C2
InChIInChI=1S/C26H33N5OSi/c1-5-26-12-21(26)14-30(16-26)24-23-22(20-8-6-7-19(11-20)13-27)15-31(25(23)29-17-28-24)18-32-9-10-33(2,3)4/h6-8,11,15,17,21H,5,9-10,12,14,16,18H2,1-4H3
InChIKeyALHWYJUYOSCRRU-UHFFFAOYSA-N
MW459.67 g/mol
LogP5.52
Rot. Bonds8

About 3-[4-(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile

3-[4-(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (PubChem CID 177211682) has the molecular formula C26H33N5OSi and a molecular weight of 459.67 g/mol. Its IUPAC name is 3-[4-(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
PubChem CID177211682
Molecular FormulaC26H33N5OSi
Molecular Weight459.67 g/mol
Exact Mass459.25
IUPAC Name3-[4-(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
SMILESCCC12CC1CN(c1ncnc3c1c(-c1cccc(C#N)c1)cn3COCC[Si](C)(C)C)C2
InChIInChI=1S/C26H33N5OSi/c1-5-26-12-21(26)14-30(16-26)24-23-22(20-8-6-7-19(11-20)13-27)15-31(25(23)29-17-28-24)18-32-9-10-33(2,3)4/h6-8,11,15,17,21H,5,9-10,12,14,16,18H2,1-4H3
InChIKeyALHWYJUYOSCRRU-UHFFFAOYSA-N
XLogP5.52
TPSA66.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.67
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 3-[4-(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
The IUPAC name of 3-[4-(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (CID 177211682) is 3-[4-(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile.
What is the SMILES notation for 3-[4-(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
The canonical SMILES for 3-[4-(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile is CCC12CC1CN(c1ncnc3c1c(-c1cccc(C#N)c1)cn3COCC[Si](C)(C)C)C2.
What is the InChIKey of 3-[4-(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
The InChIKey is ALHWYJUYOSCRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5OSi/c1-5-26-12-21(26)14-30(16-26)24-23-22(20-8-6-7-19(11-20)13-27)15-31(25(23)29-17-28-24)18-32-9-10-33(2,3)4/h6-8,11,15,17,21H,5,9-10,12,14,16,18H2,1-4H3.
What are the key properties of 3-[4-(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
3-[4-(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile has a molecular weight of 459.67 g/mol, XLogP of 5.52, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile is sourced from PubChem (CID 177211682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).