tert-butyl 4-[[5-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]pyrimidin-2-yl]methyl]piperazine-1-carboxylate

C36H51N9O4Si — CID 172624072

About tert-butyl 4-[[5-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]pyrimidin-2-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[5-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]pyrimidin-2-yl]methyl]piperazine-1-carboxylate (PubChem CID 172624072) has the molecular formula C36H51N9O4Si and a molecular weight of 701.95 g/mol. Its IUPAC name is tert-butyl 4-[[5-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]pyrimidin-2-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[5-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]pyrimidin-2-yl]methyl]piperazine-1-carboxylate
• PubChem CID: 172624072
• Molecular Formula: C36H51N9O4Si
• Molecular Weight: 701.95 g/mol
• Exact Mass: 701.38
• IUPAC Name: tert-butyl 4-[[5-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]pyrimidin-2-yl]methyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(Cc2ncc(Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5n4COCC[Si](C)(C)C)cc3)cn2)CC1
• InChI: InChI=1S/C36H51N9O4Si/c1-36(2,3)49-35(46)44-13-11-42(12-14-44)24-32-37-22-29(23-38-32)41-28-9-7-27(8-10-28)31-21-30-33(43-15-17-47-18-16-43)39-25-40-34(30)45(31)26-48-19-20-50(4,5)6/h7-10,21-23,25,41H,11-20,24,26H2,1-6H3
• InChIKey: ZTPSSQWHDHVWIG-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 123.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	701.95
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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 tert-butyl 4-[[5-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]pyrimidin-2-yl]methyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[5-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]pyrimidin-2-yl]methyl]piperazine-1-carboxylate (CID 172624072) is tert-butyl 4-[[5-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]pyrimidin-2-yl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[5-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]pyrimidin-2-yl]methyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[5-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]pyrimidin-2-yl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ncc(Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5n4COCC[Si](C)(C)C)cc3)cn2)CC1.

What is the InChIKey of tert-butyl 4-[[5-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]pyrimidin-2-yl]methyl]piperazine-1-carboxylate?

The InChIKey is ZTPSSQWHDHVWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51N9O4Si/c1-36(2,3)49-35(46)44-13-11-42(12-14-44)24-32-37-22-29(23-38-32)41-28-9-7-27(8-10-28)31-21-30-33(43-15-17-47-18-16-43)39-25-40-34(30)45(31)26-48-19-20-50(4,5)6/h7-10,21-23,25,41H,11-20,24,26H2,1-6H3.

What are the key properties of tert-butyl 4-[[5-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]pyrimidin-2-yl]methyl]piperazine-1-carboxylate?

tert-butyl 4-[[5-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]pyrimidin-2-yl]methyl]piperazine-1-carboxylate has a molecular weight of 701.95 g/mol, XLogP of 5.83, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[5-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]pyrimidin-2-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 172624072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).