2-[[2,5-dichloro-4-[3-[4-fluoro-2-nitro-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)phenoxy]propoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane

C26H32Cl2FN5O6Si — CID 170590050

About 2-[[2,5-dichloro-4-[3-[4-fluoro-2-nitro-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)phenoxy]propoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane

2-[[2,5-dichloro-4-[3-[4-fluoro-2-nitro-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)phenoxy]propoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane (PubChem CID 170590050) has the molecular formula C26H32Cl2FN5O6Si and a molecular weight of 628.56 g/mol. Its IUPAC name is 2-[[2,5-dichloro-4-[3-[4-fluoro-2-nitro-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)phenoxy]propoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

• Compound Name: 2-[[2,5-dichloro-4-[3-[4-fluoro-2-nitro-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)phenoxy]propoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
• PubChem CID: 170590050
• Molecular Formula: C26H32Cl2FN5O6Si
• Molecular Weight: 628.56 g/mol
• Exact Mass: 627.15
• IUPAC Name: 2-[[2,5-dichloro-4-[3-[4-fluoro-2-nitro-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)phenoxy]propoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
• SMILES: C[Si](C)(C)CCOCn1cc(Cl)c2c(OCCCOc3cc(N4CC5CC4CO5)c(F)cc3[N+](=O)[O-])nc(Cl)nc21
• InChI: InChI=1S/C26H32Cl2FN5O6Si/c1-41(2,3)8-7-37-15-32-13-18(27)23-24(32)30-26(28)31-25(23)39-6-4-5-38-22-11-20(19(29)10-21(22)34(35)36)33-12-17-9-16(33)14-40-17/h10-11,13,16-17H,4-9,12,14-15H2,1-3H3
• InChIKey: DYISCDOHAUTQCU-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 114.01 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.56
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2,5-dichloro-4-[3-[4-fluoro-2-nitro-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)phenoxy]propoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?

The IUPAC name of 2-[[2,5-dichloro-4-[3-[4-fluoro-2-nitro-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)phenoxy]propoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane (CID 170590050) is 2-[[2,5-dichloro-4-[3-[4-fluoro-2-nitro-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)phenoxy]propoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane.

What is the SMILES notation for 2-[[2,5-dichloro-4-[3-[4-fluoro-2-nitro-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)phenoxy]propoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?

The canonical SMILES for 2-[[2,5-dichloro-4-[3-[4-fluoro-2-nitro-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)phenoxy]propoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane is C[Si](C)(C)CCOCn1cc(Cl)c2c(OCCCOc3cc(N4CC5CC4CO5)c(F)cc3[N+](=O)[O-])nc(Cl)nc21.

What is the InChIKey of 2-[[2,5-dichloro-4-[3-[4-fluoro-2-nitro-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)phenoxy]propoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?

The InChIKey is DYISCDOHAUTQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32Cl2FN5O6Si/c1-41(2,3)8-7-37-15-32-13-18(27)23-24(32)30-26(28)31-25(23)39-6-4-5-38-22-11-20(19(29)10-21(22)34(35)36)33-12-17-9-16(33)14-40-17/h10-11,13,16-17H,4-9,12,14-15H2,1-3H3.

What are the key properties of 2-[[2,5-dichloro-4-[3-[4-fluoro-2-nitro-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)phenoxy]propoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?

2-[[2,5-dichloro-4-[3-[4-fluoro-2-nitro-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)phenoxy]propoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 628.56 g/mol, XLogP of 5.92, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,5-dichloro-4-[3-[4-fluoro-2-nitro-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)phenoxy]propoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 170590050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).