2-[1-[4-[6-(hydroxymethyl)-2-methylpyrimidin-4-yl]oxycyclohexyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

C32H43N9O3Si — CID 71263724

About 2-[1-[4-[6-(hydroxymethyl)-2-methylpyrimidin-4-yl]oxycyclohexyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-[4-[6-(hydroxymethyl)-2-methylpyrimidin-4-yl]oxycyclohexyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 71263724) has the molecular formula C32H43N9O3Si and a molecular weight of 629.84 g/mol. Its IUPAC name is 2-[1-[4-[6-(hydroxymethyl)-2-methylpyrimidin-4-yl]oxycyclohexyl]-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-[6-(hydroxymethyl)-2-methylpyrimidin-4-yl]oxycyclohexyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 71263724
• Molecular Formula: C32H43N9O3Si
• Molecular Weight: 629.84 g/mol
• Exact Mass: 629.33
• IUPAC Name: 2-[1-[4-[6-(hydroxymethyl)-2-methylpyrimidin-4-yl]oxycyclohexyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
• SMILES: Cc1nc(CO)cc(OC2CCC(N3CC(CC#N)(n4cc(-c5ncnc6c5ccn6COCC[Si](C)(C)C)cn4)C3)CC2)n1
• InChI: InChI=1S/C32H43N9O3Si/c1-23-37-25(18-42)15-29(38-23)44-27-7-5-26(6-8-27)40-19-32(20-40,10-11-33)41-17-24(16-36-41)30-28-9-12-39(31(28)35-21-34-30)22-43-13-14-45(2,3)4/h9,12,15-17,21,26-27,42H,5-8,10,13-14,18-20,22H2,1-4H3
• InChIKey: IBFAPZXGFNUSRD-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 140.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.84
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-[6-(hydroxymethyl)-2-methylpyrimidin-4-yl]oxycyclohexyl]-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-[6-(hydroxymethyl)-2-methylpyrimidin-4-yl]oxycyclohexyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 71263724) is 2-[1-[4-[6-(hydroxymethyl)-2-methylpyrimidin-4-yl]oxycyclohexyl]-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-[6-(hydroxymethyl)-2-methylpyrimidin-4-yl]oxycyclohexyl]-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-[6-(hydroxymethyl)-2-methylpyrimidin-4-yl]oxycyclohexyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is Cc1nc(CO)cc(OC2CCC(N3CC(CC#N)(n4cc(-c5ncnc6c5ccn6COCC[Si](C)(C)C)cn4)C3)CC2)n1.

What is the InChIKey of 2-[1-[4-[6-(hydroxymethyl)-2-methylpyrimidin-4-yl]oxycyclohexyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The InChIKey is IBFAPZXGFNUSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N9O3Si/c1-23-37-25(18-42)15-29(38-23)44-27-7-5-26(6-8-27)40-19-32(20-40,10-11-33)41-17-24(16-36-41)30-28-9-12-39(31(28)35-21-34-30)22-43-13-14-45(2,3)4/h9,12,15-17,21,26-27,42H,5-8,10,13-14,18-20,22H2,1-4H3.

What are the key properties of 2-[1-[4-[6-(hydroxymethyl)-2-methylpyrimidin-4-yl]oxycyclohexyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

2-[1-[4-[6-(hydroxymethyl)-2-methylpyrimidin-4-yl]oxycyclohexyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 629.84 g/mol, XLogP of 4.51, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[6-(hydroxymethyl)-2-methylpyrimidin-4-yl]oxycyclohexyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 71263724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).