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

C22H30F3N7O2Si — CID 140943584

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

2-[4-[[4-methoxy-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile (PubChem CID 140943584) has the molecular formula C22H30F3N7O2Si and a molecular weight of 509.61 g/mol. Its IUPAC name is 2-[4-[[4-methoxy-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile.

Molecular Properties

• Compound Name: 2-[4-[[4-methoxy-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
• PubChem CID: 140943584
• Molecular Formula: C22H30F3N7O2Si
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.22
• IUPAC Name: 2-[4-[[4-methoxy-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
• SMILES: COc1nc(Nc2cn(C(C)(C)C#N)nc2C)nc2c1c(C(F)(F)F)cn2COCC[Si](C)(C)C
• InChI: InChI=1S/C22H30F3N7O2Si/c1-14-16(11-32(30-14)21(2,3)12-26)27-20-28-18-17(19(29-20)33-4)15(22(23,24)25)10-31(18)13-34-8-9-35(5,6)7/h10-11H,8-9,13H2,1-7H3,(H,27,28,29)
• InChIKey: CPLCCWUCNPHFOX-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 102.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-methoxy-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?

The IUPAC name of 2-[4-[[4-methoxy-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile (CID 140943584) is 2-[4-[[4-methoxy-5-(trifluoromethyl)-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-methoxy-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?

The canonical SMILES for 2-[4-[[4-methoxy-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile is COc1nc(Nc2cn(C(C)(C)C#N)nc2C)nc2c1c(C(F)(F)F)cn2COCC[Si](C)(C)C.

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

The InChIKey is CPLCCWUCNPHFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N7O2Si/c1-14-16(11-32(30-14)21(2,3)12-26)27-20-28-18-17(19(29-20)33-4)15(22(23,24)25)10-31(18)13-34-8-9-35(5,6)7/h10-11H,8-9,13H2,1-7H3,(H,27,28,29).

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

2-[4-[[4-methoxy-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile has a molecular weight of 509.61 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-methoxy-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 140943584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).