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

C28H45N7O3Si — CID 58181012

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

tert-butyl 4-[2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butyl]piperazine-1-carboxylate (PubChem CID 58181012) has the molecular formula C28H45N7O3Si and a molecular weight of 555.80 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butyl]piperazine-1-carboxylate
• PubChem CID: 58181012
• Molecular Formula: C28H45N7O3Si
• Molecular Weight: 555.80 g/mol
• Exact Mass: 555.34
• IUPAC Name: tert-butyl 4-[2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butyl]piperazine-1-carboxylate
• SMILES: CCC(CN1CCN(C(=O)OC(C)(C)C)CC1)n1cc(-c2ncnc3c2ccn3COCC[Si](C)(C)C)cn1
• InChI: InChI=1S/C28H45N7O3Si/c1-8-23(19-32-11-13-33(14-12-32)27(36)38-28(2,3)4)35-18-22(17-31-35)25-24-9-10-34(26(24)30-20-29-25)21-37-15-16-39(5,6)7/h9-10,17-18,20,23H,8,11-16,19,21H2,1-7H3
• InChIKey: IUJAOJBXGQRSJT-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 90.54 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.80
LogP ≤ 5	5.11
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 tert-butyl 4-[2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butyl]piperazine-1-carboxylate (CID 58181012) is tert-butyl 4-[2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butyl]piperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butyl]piperazine-1-carboxylate is CCC(CN1CCN(C(=O)OC(C)(C)C)CC1)n1cc(-c2ncnc3c2ccn3COCC[Si](C)(C)C)cn1.

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

The InChIKey is IUJAOJBXGQRSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N7O3Si/c1-8-23(19-32-11-13-33(14-12-32)27(36)38-28(2,3)4)35-18-22(17-31-35)25-24-9-10-34(26(24)30-20-29-25)21-37-15-16-39(5,6)7/h9-10,17-18,20,23H,8,11-16,19,21H2,1-7H3.

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

tert-butyl 4-[2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butyl]piperazine-1-carboxylate has a molecular weight of 555.80 g/mol, XLogP of 5.11, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butyl]piperazine-1-carboxylate is sourced from PubChem (CID 58181012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).