2-[1-(3-bicyclo[3.2.1]octanyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

C56H78N14O2Si2 — CID 157052135

About 2-[1-(3-bicyclo[3.2.1]octanyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-(3-bicyclo[3.2.1]octanyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 157052135) has the molecular formula C56H78N14O2Si2 and a molecular weight of 1035.51 g/mol. Its IUPAC name is 2-[1-(3-bicyclo[3.2.1]octanyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-(3-bicyclo[3.2.1]octanyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 157052135
• Molecular Formula: C56H78N14O2Si2
• Molecular Weight: 1035.51 g/mol
• Exact Mass: 1034.60
• IUPAC Name: 2-[1-(3-bicyclo[3.2.1]octanyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
• SMILES: C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CN(C5CC6CCC(C6)C5)C4)c3)ncnc21.C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CN(C5CC6CCC(C6)C5)C4)c3)ncnc21
• InChI: InChI=1S/2C28H39N7OSi/c2*1-37(2,3)11-10-36-20-33-9-6-25-26(30-19-31-27(25)33)23-15-32-35(16-23)28(7-8-29)17-34(18-28)24-13-21-4-5-22(12-21)14-24/h2*6,9,15-16,19,21-22,24H,4-5,7,10-14,17-18,20H2,1-3H3
• InChIKey: AAIGKFAOONOXPD-UHFFFAOYSA-N
• XLogP: 10.22
• TPSA: 169.58 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.51
LogP ≤ 5	10.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bicyclo[3.2.1]octanyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The IUPAC name of 2-[1-(3-bicyclo[3.2.1]octanyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 157052135) is 2-[1-(3-bicyclo[3.2.1]octanyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[1-(3-bicyclo[3.2.1]octanyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[1-(3-bicyclo[3.2.1]octanyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CN(C5CC6CCC(C6)C5)C4)c3)ncnc21.C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CN(C5CC6CCC(C6)C5)C4)c3)ncnc21.

What is the InChIKey of 2-[1-(3-bicyclo[3.2.1]octanyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The InChIKey is AAIGKFAOONOXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H39N7OSi/c2*1-37(2,3)11-10-36-20-33-9-6-25-26(30-19-31-27(25)33)23-15-32-35(16-23)28(7-8-29)17-34(18-28)24-13-21-4-5-22(12-21)14-24/h2*6,9,15-16,19,21-22,24H,4-5,7,10-14,17-18,20H2,1-3H3.

What are the key properties of 2-[1-(3-bicyclo[3.2.1]octanyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

2-[1-(3-bicyclo[3.2.1]octanyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 1035.51 g/mol, XLogP of 10.22, 18 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(3-bicyclo[3.2.1]octanyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 157052135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).