2-[[2-chloro-4-(3-nitrophenoxy)-5-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane

C23H24ClN5O4Si — CID 86679634

About 2-[[2-chloro-4-(3-nitrophenoxy)-5-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane

2-[[2-chloro-4-(3-nitrophenoxy)-5-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane (PubChem CID 86679634) has the molecular formula C23H24ClN5O4Si and a molecular weight of 498.02 g/mol. Its IUPAC name is 2-[[2-chloro-4-(3-nitrophenoxy)-5-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

• Compound Name: 2-[[2-chloro-4-(3-nitrophenoxy)-5-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
• PubChem CID: 86679634
• Molecular Formula: C23H24ClN5O4Si
• Molecular Weight: 498.02 g/mol
• Exact Mass: 497.13
• IUPAC Name: 2-[[2-chloro-4-(3-nitrophenoxy)-5-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
• SMILES: C[Si](C)(C)CCOCn1cc(-c2cccnc2)c2c(Oc3cccc([N+](=O)[O-])c3)nc(Cl)nc21
• InChI: InChI=1S/C23H24ClN5O4Si/c1-34(2,3)11-10-32-15-28-14-19(16-6-5-9-25-13-16)20-21(28)26-23(24)27-22(20)33-18-8-4-7-17(12-18)29(30)31/h4-9,12-14H,10-11,15H2,1-3H3
• InChIKey: DGEGTQTUSQVMOF-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.02
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
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'}, {'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-chloro-4-(3-nitrophenoxy)-5-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?

The IUPAC name of 2-[[2-chloro-4-(3-nitrophenoxy)-5-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane (CID 86679634) is 2-[[2-chloro-4-(3-nitrophenoxy)-5-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane.

What is the SMILES notation for 2-[[2-chloro-4-(3-nitrophenoxy)-5-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?

The canonical SMILES for 2-[[2-chloro-4-(3-nitrophenoxy)-5-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane is C[Si](C)(C)CCOCn1cc(-c2cccnc2)c2c(Oc3cccc([N+](=O)[O-])c3)nc(Cl)nc21.

What is the InChIKey of 2-[[2-chloro-4-(3-nitrophenoxy)-5-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?

The InChIKey is DGEGTQTUSQVMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O4Si/c1-34(2,3)11-10-32-15-28-14-19(16-6-5-9-25-13-16)20-21(28)26-23(24)27-22(20)33-18-8-4-7-17(12-18)29(30)31/h4-9,12-14H,10-11,15H2,1-3H3.

What are the key properties of 2-[[2-chloro-4-(3-nitrophenoxy)-5-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?

2-[[2-chloro-4-(3-nitrophenoxy)-5-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 498.02 g/mol, XLogP of 6.16, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-chloro-4-(3-nitrophenoxy)-5-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 86679634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).