2-[[4-(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)-5-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane

C25H32F3N5OSi — CID 177211713

About 2-[[4-(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)-5-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane

2-[[4-(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)-5-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane (PubChem CID 177211713) has the molecular formula C25H32F3N5OSi and a molecular weight of 503.65 g/mol. Its IUPAC name is 2-[[4-(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)-5-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

• Compound Name: 2-[[4-(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)-5-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
• PubChem CID: 177211713
• Molecular Formula: C25H32F3N5OSi
• Molecular Weight: 503.65 g/mol
• Exact Mass: 503.23
• IUPAC Name: 2-[[4-(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)-5-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
• SMILES: CCC12CC1CN(c1ncnc3c1c(-c1ccnc(C(F)(F)F)c1)cn3COCC[Si](C)(C)C)C2
• InChI: InChI=1S/C25H32F3N5OSi/c1-5-24-11-18(24)12-32(14-24)22-21-19(17-6-7-29-20(10-17)25(26,27)28)13-33(23(21)31-15-30-22)16-34-8-9-35(2,3)4/h6-7,10,13,15,18H,5,8-9,11-12,14,16H2,1-4H3
• InChIKey: POOTXGXXGXXQDG-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 56.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.65
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)-5-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?

The IUPAC name of 2-[[4-(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)-5-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane (CID 177211713) is 2-[[4-(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)-5-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane.

What is the SMILES notation for 2-[[4-(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)-5-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?

The canonical SMILES for 2-[[4-(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)-5-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane is CCC12CC1CN(c1ncnc3c1c(-c1ccnc(C(F)(F)F)c1)cn3COCC[Si](C)(C)C)C2.

What is the InChIKey of 2-[[4-(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)-5-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?

The InChIKey is POOTXGXXGXXQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N5OSi/c1-5-24-11-18(24)12-32(14-24)22-21-19(17-6-7-29-20(10-17)25(26,27)28)13-33(23(21)31-15-30-22)16-34-8-9-35(2,3)4/h6-7,10,13,15,18H,5,8-9,11-12,14,16H2,1-4H3.

What are the key properties of 2-[[4-(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)-5-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?

2-[[4-(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)-5-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 503.65 g/mol, XLogP of 6.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)-5-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 177211713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).