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

C38H51N13O2Si2 — CID 142797344

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

2,2-bis[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 142797344) has the molecular formula C38H51N13O2Si2 and a molecular weight of 778.09 g/mol. Its IUPAC name is 2,2-bis[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2,2-bis[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 142797344
• Molecular Formula: C38H51N13O2Si2
• Molecular Weight: 778.09 g/mol
• Exact Mass: 777.38
• IUPAC Name: 2,2-bis[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(C(C#N)C5(n6cc(-c7ncnc8c7ccn8COCC[Si](C)(C)C)cn6)CNC5)CNC4)c3)ncnc21
• InChI: InChI=1S/C38H51N13O2Si2/c1-54(2,3)13-11-52-26-48-9-7-30-33(42-24-44-35(30)48)28-16-46-50(18-28)37(20-40-21-37)32(15-39)38(22-41-23-38)51-19-29(17-47-51)34-31-8-10-49(36(31)45-25-43-34)27-53-12-14-55(4,5)6/h7-10,16-19,24-25,32,40-41H,11-14,20-23,26-27H2,1-6H3
• InChIKey: BNVGRTJBDSIOLX-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 163.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.09
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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

The IUPAC name of 2,2-bis[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 142797344) is 2,2-bis[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 2,2-bis[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The canonical SMILES for 2,2-bis[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(C(C#N)C5(n6cc(-c7ncnc8c7ccn8COCC[Si](C)(C)C)cn6)CNC5)CNC4)c3)ncnc21.

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

The InChIKey is BNVGRTJBDSIOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51N13O2Si2/c1-54(2,3)13-11-52-26-48-9-7-30-33(42-24-44-35(30)48)28-16-46-50(18-28)37(20-40-21-37)32(15-39)38(22-41-23-38)51-19-29(17-47-51)34-31-8-10-49(36(31)45-25-43-34)27-53-12-14-55(4,5)6/h7-10,16-19,24-25,32,40-41H,11-14,20-23,26-27H2,1-6H3.

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

2,2-bis[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 778.09 g/mol, XLogP of 4.96, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-bis[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 142797344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).