2-[6-(difluoromethyl)-2-pyridinyl]-N-(3-fluoro-4-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine

C29H37F3N8OSi — CID 140891187

About 2-[6-(difluoromethyl)-2-pyridinyl]-N-(3-fluoro-4-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine

2-[6-(difluoromethyl)-2-pyridinyl]-N-(3-fluoro-4-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 140891187) has the molecular formula C29H37F3N8OSi and a molecular weight of 598.75 g/mol. Its IUPAC name is 2-[6-(difluoromethyl)-2-pyridinyl]-N-(3-fluoro-4-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[6-(difluoromethyl)-2-pyridinyl]-N-(3-fluoro-4-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 140891187
• Molecular Formula: C29H37F3N8OSi
• Molecular Weight: 598.75 g/mol
• Exact Mass: 598.28
• IUPAC Name: 2-[6-(difluoromethyl)-2-pyridinyl]-N-(3-fluoro-4-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: CN1CCN(Cc2cn(COCC[Si](C)(C)C)c3nc(-c4cccc(C(F)F)n4)nc(Nc4ccncc4F)c23)CC1
• InChI: InChI=1S/C29H37F3N8OSi/c1-38-10-12-39(13-11-38)17-20-18-40(19-41-14-15-42(2,3)4)29-25(20)28(35-22-8-9-33-16-21(22)30)36-27(37-29)24-7-5-6-23(34-24)26(31)32/h5-9,16,18,26H,10-15,17,19H2,1-4H3,(H,33,35,36,37)
• InChIKey: KGGNZOURKHVGNC-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 84.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.75
LogP ≤ 5	5.77
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-[6-(difluoromethyl)-2-pyridinyl]-N-(3-fluoro-4-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 2-[6-(difluoromethyl)-2-pyridinyl]-N-(3-fluoro-4-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 140891187) is 2-[6-(difluoromethyl)-2-pyridinyl]-N-(3-fluoro-4-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 2-[6-(difluoromethyl)-2-pyridinyl]-N-(3-fluoro-4-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 2-[6-(difluoromethyl)-2-pyridinyl]-N-(3-fluoro-4-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine is CN1CCN(Cc2cn(COCC[Si](C)(C)C)c3nc(-c4cccc(C(F)F)n4)nc(Nc4ccncc4F)c23)CC1.

What is the InChIKey of 2-[6-(difluoromethyl)-2-pyridinyl]-N-(3-fluoro-4-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is KGGNZOURKHVGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3N8OSi/c1-38-10-12-39(13-11-38)17-20-18-40(19-41-14-15-42(2,3)4)29-25(20)28(35-22-8-9-33-16-21(22)30)36-27(37-29)24-7-5-6-23(34-24)26(31)32/h5-9,16,18,26H,10-15,17,19H2,1-4H3,(H,33,35,36,37).

What are the key properties of 2-[6-(difluoromethyl)-2-pyridinyl]-N-(3-fluoro-4-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine?

2-[6-(difluoromethyl)-2-pyridinyl]-N-(3-fluoro-4-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 598.75 g/mol, XLogP of 5.77, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(difluoromethyl)-2-pyridinyl]-N-(3-fluoro-4-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 140891187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).