2-(4-methylpiperazin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide

C30H38F3N9O2Si — CID 140891209

About 2-(4-methylpiperazin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide

2-(4-methylpiperazin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide (PubChem CID 140891209) has the molecular formula C30H38F3N9O2Si and a molecular weight of 641.78 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-methylpiperazin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide
• PubChem CID: 140891209
• Molecular Formula: C30H38F3N9O2Si
• Molecular Weight: 641.78 g/mol
• Exact Mass: 641.29
• IUPAC Name: 2-(4-methylpiperazin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide
• SMILES: CN1CCN(CC(=O)Nc2cc(Nc3nc(-c4cccc(C(F)(F)F)n4)nc4c3ccn4COCC[Si](C)(C)C)ccn2)CC1
• InChI: InChI=1S/C30H38F3N9O2Si/c1-40-12-14-41(15-13-40)19-26(43)37-25-18-21(8-10-34-25)35-27-22-9-11-42(20-44-16-17-45(2,3)4)29(22)39-28(38-27)23-6-5-7-24(36-23)30(31,32)33/h5-11,18H,12-17,19-20H2,1-4H3,(H2,34,35,37,38,39,43)
• InChIKey: UJLVKSHOEIHIIR-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 113.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.78
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide?

The IUPAC name of 2-(4-methylpiperazin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide (CID 140891209) is 2-(4-methylpiperazin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide.

What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide?

The canonical SMILES for 2-(4-methylpiperazin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide is CN1CCN(CC(=O)Nc2cc(Nc3nc(-c4cccc(C(F)(F)F)n4)nc4c3ccn4COCC[Si](C)(C)C)ccn2)CC1.

What is the InChIKey of 2-(4-methylpiperazin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide?

The InChIKey is UJLVKSHOEIHIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F3N9O2Si/c1-40-12-14-41(15-13-40)19-26(43)37-25-18-21(8-10-34-25)35-27-22-9-11-42(20-44-16-17-45(2,3)4)29(22)39-28(38-27)23-6-5-7-24(36-23)30(31,32)33/h5-11,18H,12-17,19-20H2,1-4H3,(H2,34,35,37,38,39,43).

What are the key properties of 2-(4-methylpiperazin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide?

2-(4-methylpiperazin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide has a molecular weight of 641.78 g/mol, XLogP of 5.15, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methylpiperazin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide is sourced from PubChem (CID 140891209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).