2-[4-[[4-cyclopropyl-5-fluoro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile

C23H32FN7OSi — CID 140943263

About 2-[4-[[4-cyclopropyl-5-fluoro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile

2-[4-[[4-cyclopropyl-5-fluoro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile (PubChem CID 140943263) has the molecular formula C23H32FN7OSi and a molecular weight of 469.64 g/mol. Its IUPAC name is 2-[4-[[4-cyclopropyl-5-fluoro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile.

Molecular Properties

• Compound Name: 2-[4-[[4-cyclopropyl-5-fluoro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
• PubChem CID: 140943263
• Molecular Formula: C23H32FN7OSi
• Molecular Weight: 469.64 g/mol
• Exact Mass: 469.24
• IUPAC Name: 2-[4-[[4-cyclopropyl-5-fluoro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
• SMILES: Cc1nn(C(C)(C)C#N)cc1Nc1nc(C2CC2)c2c(F)cn(COCC[Si](C)(C)C)c2n1
• InChI: InChI=1S/C23H32FN7OSi/c1-15-18(12-31(29-15)23(2,3)13-25)26-22-27-20(16-7-8-16)19-17(24)11-30(21(19)28-22)14-32-9-10-33(4,5)6/h11-12,16H,7-10,14H2,1-6H3,(H,26,27,28)
• InChIKey: HFXTZLMDLXBRIO-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 93.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.64
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-[4-[[4-cyclopropyl-5-fluoro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?

The IUPAC name of 2-[4-[[4-cyclopropyl-5-fluoro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile (CID 140943263) is 2-[4-[[4-cyclopropyl-5-fluoro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile.

What is the SMILES notation for 2-[4-[[4-cyclopropyl-5-fluoro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?

The canonical SMILES for 2-[4-[[4-cyclopropyl-5-fluoro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile is Cc1nn(C(C)(C)C#N)cc1Nc1nc(C2CC2)c2c(F)cn(COCC[Si](C)(C)C)c2n1.

What is the InChIKey of 2-[4-[[4-cyclopropyl-5-fluoro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?

The InChIKey is HFXTZLMDLXBRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN7OSi/c1-15-18(12-31(29-15)23(2,3)13-25)26-22-27-20(16-7-8-16)19-17(24)11-30(21(19)28-22)14-32-9-10-33(4,5)6/h11-12,16H,7-10,14H2,1-6H3,(H,26,27,28).

What are the key properties of 2-[4-[[4-cyclopropyl-5-fluoro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?

2-[4-[[4-cyclopropyl-5-fluoro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile has a molecular weight of 469.64 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-cyclopropyl-5-fluoro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 140943263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).