2-chloroacetyl chloride;2-chloro-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide;N-[4-[[2-(6-fluoro-2-pyridinyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide;1-methylpiperazine;molecular fluorine;4-N-[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyridine-2,4-diamine

C₈₄H₁₀₅Cl₃F₉N₂₅O₆Si₃ — CID 161052988

About 2-chloroacetyl chloride;2-chloro-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide;N-[4-[[2-(6-fluoro-2-pyridinyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide;1-methylpiperazine;molecular fluorine;4-N-[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyridine-2,4-diamine

2-chloroacetyl chloride;2-chloro-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide;N-[4-[[2-(6-fluoro-2-pyridinyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide;1-methylpiperazine;molecular fluorine;4-N-[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyridine-2,4-diamine (PubChem CID 161052988) has the molecular formula C₈₄H₁₀₅Cl₃F₉N₂₅O₆Si₃ and a molecular weight of 1922.53 g/mol. Its IUPAC name is 2-chloroacetyl chloride;2-chloro-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide;N-[4-[[2-(6-fluoro-2-pyridinyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide;1-methylpiperazine;molecular fluorine;4-N-[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyridine-2,4-diamine.

Molecular Properties

• Compound Name: 2-chloroacetyl chloride;2-chloro-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide;N-[4-[[2-(6-fluoro-2-pyridinyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide;1-methylpiperazine;molecular fluorine;4-N-[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyridine-2,4-diamine
• PubChem CID: 161052988
• Molecular Formula: C₈₄H₁₀₅Cl₃F₉N₂₅O₆Si₃
• Molecular Weight: 1922.53 g/mol
• Exact Mass: 1919.69
• IUPAC Name: 2-chloroacetyl chloride;2-chloro-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide;N-[4-[[2-(6-fluoro-2-pyridinyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide;1-methylpiperazine;molecular fluorine;4-N-[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyridine-2,4-diamine
• SMILES: CN1CCN(CC(=O)Nc2cc(Nc3nc(-c4cccc(F)n4)nc4c3ccn4COCC[Si](C)(C)C)ccn2)CC1.CN1CCNCC1.C[Si](C)(C)CCOCn1ccc2c(Nc3ccnc(N)c3)nc(-c3cccc(C(F)(F)F)n3)nc21.C[Si](C)(C)CCOCn1ccc2c(Nc3ccnc(NC(=O)CCl)c3)nc(-c3cccc(C(F)(F)F)n3)nc21.FF.O=C(Cl)CCl
• InChI: InChI=1S/C29H38FN9O2Si.C25H27ClF3N7O2Si.C23H26F3N7OSi.C5H12N2.C2H2Cl2O.F2/c1-37-12-14-38(15-13-37)19-26(40)34-25-18-21(8-10-31-25)32-27-22-9-11-39(20-41-16-17-42(2,3)4)29(22)36-28(35-27)23-6-5-7-24(30)33-23;1-39(2,3)12-11-38-15-36-10-8-17-22(31-16-7-9-30-20(13-16)33-21(37)14-26)34-23(35-24(17)36)18-5-4-6-19(32-18)25(27,28)29;1-35(2,3)12-11-34-14-33-10-8-16-20(29-15-7-9-28-19(27)13-15)31-21(32-22(16)33)17-5-4-6-18(30-17)23(24,25)26;1-7-4-2-6-3-5-7;3-1-2(4)5;1-2/h5-11,18H,12-17,19-20H2,1-4H3,(H2,31,32,34,35,36,40);4-10,13H,11-12,14-15H2,1-3H3,(H2,30,31,33,34,35,37);4-10,13H,11-12,14H2,1-3H3,(H3,27,28,29,31,32);6H,2-5H2,1H3;1H2
• InChIKey: UCJOTJYXAACNMC-UHFFFAOYSA-N
• XLogP: 17.31
• TPSA: 356.29 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 30
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1922.53
LogP ≤ 5	17.31
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloroacetyl chloride;2-chloro-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide;N-[4-[[2-(6-fluoro-2-pyridinyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide;1-methylpiperazine;molecular fluorine;4-N-[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyridine-2,4-diamine?

The IUPAC name of 2-chloroacetyl chloride;2-chloro-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide;N-[4-[[2-(6-fluoro-2-pyridinyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide;1-methylpiperazine;molecular fluorine;4-N-[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyridine-2,4-diamine (CID 161052988) is 2-chloroacetyl chloride;2-chloro-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide;N-[4-[[2-(6-fluoro-2-pyridinyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide;1-methylpiperazine;molecular fluorine;4-N-[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyridine-2,4-diamine.

What is the SMILES notation for 2-chloroacetyl chloride;2-chloro-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide;N-[4-[[2-(6-fluoro-2-pyridinyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide;1-methylpiperazine;molecular fluorine;4-N-[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyridine-2,4-diamine?

The canonical SMILES for 2-chloroacetyl chloride;2-chloro-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide;N-[4-[[2-(6-fluoro-2-pyridinyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide;1-methylpiperazine;molecular fluorine;4-N-[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyridine-2,4-diamine is CN1CCN(CC(=O)Nc2cc(Nc3nc(-c4cccc(F)n4)nc4c3ccn4COCC[Si](C)(C)C)ccn2)CC1.CN1CCNCC1.C[Si](C)(C)CCOCn1ccc2c(Nc3ccnc(N)c3)nc(-c3cccc(C(F)(F)F)n3)nc21.C[Si](C)(C)CCOCn1ccc2c(Nc3ccnc(NC(=O)CCl)c3)nc(-c3cccc(C(F)(F)F)n3)nc21.FF.O=C(Cl)CCl.

What is the InChIKey of 2-chloroacetyl chloride;2-chloro-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide;N-[4-[[2-(6-fluoro-2-pyridinyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide;1-methylpiperazine;molecular fluorine;4-N-[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyridine-2,4-diamine?

The InChIKey is UCJOTJYXAACNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN9O2Si.C25H27ClF3N7O2Si.C23H26F3N7OSi.C5H12N2.C2H2Cl2O.F2/c1-37-12-14-38(15-13-37)19-26(40)34-25-18-21(8-10-31-25)32-27-22-9-11-39(20-41-16-17-42(2,3)4)29(22)36-28(35-27)23-6-5-7-24(30)33-23;1-39(2,3)12-11-38-15-36-10-8-17-22(31-16-7-9-30-20(13-16)33-21(37)14-26)34-23(35-24(17)36)18-5-4-6-19(32-18)25(27,28)29;1-35(2,3)12-11-34-14-33-10-8-16-20(29-15-7-9-28-19(27)13-15)31-21(32-22(16)33)17-5-4-6-18(30-17)23(24,25)26;1-7-4-2-6-3-5-7;3-1-2(4)5;1-2/h5-11,18H,12-17,19-20H2,1-4H3,(H2,31,32,34,35,36,40);4-10,13H,11-12,14-15H2,1-3H3,(H2,30,31,33,34,35,37);4-10,13H,11-12,14H2,1-3H3,(H3,27,28,29,31,32);6H,2-5H2,1H3;1H2;.

What are the key properties of 2-chloroacetyl chloride;2-chloro-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide;N-[4-[[2-(6-fluoro-2-pyridinyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide;1-methylpiperazine;molecular fluorine;4-N-[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyridine-2,4-diamine?

2-chloroacetyl chloride;2-chloro-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide;N-[4-[[2-(6-fluoro-2-pyridinyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide;1-methylpiperazine;molecular fluorine;4-N-[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyridine-2,4-diamine has a molecular weight of 1922.53 g/mol, XLogP of 17.31, 30 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloroacetyl chloride;2-chloro-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide;N-[4-[[2-(6-fluoro-2-pyridinyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide;1-methylpiperazine;molecular fluorine;4-N-[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyridine-2,4-diamine is sourced from PubChem (CID 161052988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161052988 — identifiers, structure, computed properties (public domain)

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