2-[[2-[6-(difluoromethyl)-2-pyridinyl]-5-[(4-methylpiperazin-1-yl)methyl]-4-phenoxypyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane

C30H38F2N6O2Si — CID 140891195

About 2-[[2-[6-(difluoromethyl)-2-pyridinyl]-5-[(4-methylpiperazin-1-yl)methyl]-4-phenoxypyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane

2-[[2-[6-(difluoromethyl)-2-pyridinyl]-5-[(4-methylpiperazin-1-yl)methyl]-4-phenoxypyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane (PubChem CID 140891195) has the molecular formula C30H38F2N6O2Si and a molecular weight of 580.76 g/mol. Its IUPAC name is 2-[[2-[6-(difluoromethyl)-2-pyridinyl]-5-[(4-methylpiperazin-1-yl)methyl]-4-phenoxypyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

• Compound Name: 2-[[2-[6-(difluoromethyl)-2-pyridinyl]-5-[(4-methylpiperazin-1-yl)methyl]-4-phenoxypyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
• PubChem CID: 140891195
• Molecular Formula: C30H38F2N6O2Si
• Molecular Weight: 580.76 g/mol
• Exact Mass: 580.28
• IUPAC Name: 2-[[2-[6-(difluoromethyl)-2-pyridinyl]-5-[(4-methylpiperazin-1-yl)methyl]-4-phenoxypyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
• SMILES: CN1CCN(Cc2cn(COCC[Si](C)(C)C)c3nc(-c4cccc(C(F)F)n4)nc(Oc4ccccc4)c23)CC1
• InChI: InChI=1S/C30H38F2N6O2Si/c1-36-13-15-37(16-14-36)19-22-20-38(21-39-17-18-41(2,3)4)29-26(22)30(40-23-9-6-5-7-10-23)35-28(34-29)25-12-8-11-24(33-25)27(31)32/h5-12,20,27H,13-19,21H2,1-4H3
• InChIKey: SXRISAAQPXTOCL-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 68.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.76
LogP ≤ 5	6.28
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-(difluoromethyl)-2-pyridinyl]-5-[(4-methylpiperazin-1-yl)methyl]-4-phenoxypyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?

The IUPAC name of 2-[[2-[6-(difluoromethyl)-2-pyridinyl]-5-[(4-methylpiperazin-1-yl)methyl]-4-phenoxypyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane (CID 140891195) is 2-[[2-[6-(difluoromethyl)-2-pyridinyl]-5-[(4-methylpiperazin-1-yl)methyl]-4-phenoxypyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane.

What is the SMILES notation for 2-[[2-[6-(difluoromethyl)-2-pyridinyl]-5-[(4-methylpiperazin-1-yl)methyl]-4-phenoxypyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?

The canonical SMILES for 2-[[2-[6-(difluoromethyl)-2-pyridinyl]-5-[(4-methylpiperazin-1-yl)methyl]-4-phenoxypyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane is CN1CCN(Cc2cn(COCC[Si](C)(C)C)c3nc(-c4cccc(C(F)F)n4)nc(Oc4ccccc4)c23)CC1.

What is the InChIKey of 2-[[2-[6-(difluoromethyl)-2-pyridinyl]-5-[(4-methylpiperazin-1-yl)methyl]-4-phenoxypyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?

The InChIKey is SXRISAAQPXTOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F2N6O2Si/c1-36-13-15-37(16-14-36)19-22-20-38(21-39-17-18-41(2,3)4)29-26(22)30(40-23-9-6-5-7-10-23)35-28(34-29)25-12-8-11-24(33-25)27(31)32/h5-12,20,27H,13-19,21H2,1-4H3.

What are the key properties of 2-[[2-[6-(difluoromethyl)-2-pyridinyl]-5-[(4-methylpiperazin-1-yl)methyl]-4-phenoxypyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?

2-[[2-[6-(difluoromethyl)-2-pyridinyl]-5-[(4-methylpiperazin-1-yl)methyl]-4-phenoxypyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 580.76 g/mol, XLogP of 6.28, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[6-(difluoromethyl)-2-pyridinyl]-5-[(4-methylpiperazin-1-yl)methyl]-4-phenoxypyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 140891195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).