benzyl 4-[1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-2-yl]piperazine-1-carboxylate

C30H41N7O3Si — CID 67054982

About benzyl 4-[1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-2-yl]piperazine-1-carboxylate

benzyl 4-[1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-2-yl]piperazine-1-carboxylate (PubChem CID 67054982) has the molecular formula C30H41N7O3Si and a molecular weight of 575.79 g/mol. Its IUPAC name is benzyl 4-[1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-2-yl]piperazine-1-carboxylate
• PubChem CID: 67054982
• Molecular Formula: C30H41N7O3Si
• Molecular Weight: 575.79 g/mol
• Exact Mass: 575.30
• IUPAC Name: benzyl 4-[1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-2-yl]piperazine-1-carboxylate
• SMILES: CC(Cn1cc(-c2ncnc3c2ccn3COCC[Si](C)(C)C)cn1)N1CCN(C(=O)OCc2ccccc2)CC1
• InChI: InChI=1S/C30H41N7O3Si/c1-24(34-12-14-35(15-13-34)30(38)40-21-25-8-6-5-7-9-25)19-37-20-26(18-33-37)28-27-10-11-36(29(27)32-22-31-28)23-39-16-17-41(2,3)4/h5-11,18,20,22,24H,12-17,19,21,23H2,1-4H3
• InChIKey: SDTMRHOSAJKABL-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 90.54 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.79
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-2-yl]piperazine-1-carboxylate?

The IUPAC name of benzyl 4-[1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-2-yl]piperazine-1-carboxylate (CID 67054982) is benzyl 4-[1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-2-yl]piperazine-1-carboxylate.

What is the SMILES notation for benzyl 4-[1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-2-yl]piperazine-1-carboxylate?

The canonical SMILES for benzyl 4-[1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-2-yl]piperazine-1-carboxylate is CC(Cn1cc(-c2ncnc3c2ccn3COCC[Si](C)(C)C)cn1)N1CCN(C(=O)OCc2ccccc2)CC1.

What is the InChIKey of benzyl 4-[1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-2-yl]piperazine-1-carboxylate?

The InChIKey is SDTMRHOSAJKABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N7O3Si/c1-24(34-12-14-35(15-13-34)30(38)40-21-25-8-6-5-7-9-25)19-37-20-26(18-33-37)28-27-10-11-36(29(27)32-22-31-28)23-39-16-17-41(2,3)4/h5-11,18,20,22,24H,12-17,19,21,23H2,1-4H3.

What are the key properties of benzyl 4-[1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-2-yl]piperazine-1-carboxylate?

benzyl 4-[1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-2-yl]piperazine-1-carboxylate has a molecular weight of 575.79 g/mol, XLogP of 4.95, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 67054982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).