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

C26H38N8OSi — CID 67392038

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

2-[1-(4-methylpiperidin-4-yl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 67392038) has the molecular formula C26H38N8OSi and a molecular weight of 506.73 g/mol. Its IUPAC name is 2-[1-(4-methylpiperidin-4-yl)-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-(4-methylpiperidin-4-yl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 67392038
• Molecular Formula: C26H38N8OSi
• Molecular Weight: 506.73 g/mol
• Exact Mass: 506.29
• IUPAC Name: 2-[1-(4-methylpiperidin-4-yl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
• SMILES: CC1(N2CC(CC#N)(n3cc(-c4ncnc5c4ccn5COCC[Si](C)(C)C)cn3)C2)CCNCC1
• InChI: InChI=1S/C26H38N8OSi/c1-25(7-10-28-11-8-25)33-17-26(18-33,6-9-27)34-16-21(15-31-34)23-22-5-12-32(24(22)30-19-29-23)20-35-13-14-36(2,3)4/h5,12,15-16,19,28H,6-8,10-11,13-14,17-18,20H2,1-4H3
• InChIKey: WEDWVHFORZEABA-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 96.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.73
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(4-methylpiperidin-4-yl)-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-(4-methylpiperidin-4-yl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 67392038) is 2-[1-(4-methylpiperidin-4-yl)-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-(4-methylpiperidin-4-yl)-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-(4-methylpiperidin-4-yl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is CC1(N2CC(CC#N)(n3cc(-c4ncnc5c4ccn5COCC[Si](C)(C)C)cn3)C2)CCNCC1.

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

The InChIKey is WEDWVHFORZEABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N8OSi/c1-25(7-10-28-11-8-25)33-17-26(18-33,6-9-27)34-16-21(15-31-34)23-22-5-12-32(24(22)30-19-29-23)20-35-13-14-36(2,3)4/h5,12,15-16,19,28H,6-8,10-11,13-14,17-18,20H2,1-4H3.

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

2-[1-(4-methylpiperidin-4-yl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 506.73 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4-methylpiperidin-4-yl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 67392038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).