Ethyl 1-[(4-methoxyphenyl)methyl]-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazole-5-carboxylate

C₂₆H₃₃N₅O₄Si — CID 141450621

About Ethyl 1-[(4-methoxyphenyl)methyl]-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazole-5-carboxylate

Ethyl 1-[(4-methoxyphenyl)methyl]-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazole-5-carboxylate (PubChem CID 141450621) has the molecular formula C₂₆H₃₃N₅O₄Si and a molecular weight of 507.67 g/mol. Its IUPAC name is ethyl 1-[(4-methoxyphenyl)methyl]-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazole-5-carboxylate.

Molecular Properties

• Compound Name: Ethyl 1-[(4-methoxyphenyl)methyl]-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazole-5-carboxylate
• PubChem CID: 141450621
• Molecular Formula: C₂₆H₃₃N₅O₄Si
• Molecular Weight: 507.67 g/mol
• Exact Mass: 507.23
• IUPAC Name: ethyl 1-[(4-methoxyphenyl)methyl]-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazole-5-carboxylate
• SMILES: CCOC(=O)c1c(-c2ncnc3c2ccn3COCC[Si](C)(C)C)cnn1Cc1ccc(OC)cc1
• InChI: InChI=1S/C26H33N5O4Si/c1-6-35-26(32)24-22(15-29-31(24)16-19-7-9-20(33-2)10-8-19)23-21-11-12-30(25(21)28-17-27-23)18-34-13-14-36(3,4)5/h7-12,15,17H,6,13-14,16,18H2,1-5H3
• InChIKey: PFTPSBBPSCIKLX-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 93.29 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.67
LogP ≤ 5	4.84
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 Ethyl 1-[(4-methoxyphenyl)methyl]-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazole-5-carboxylate?

The IUPAC name of Ethyl 1-[(4-methoxyphenyl)methyl]-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazole-5-carboxylate (CID 141450621) is ethyl 1-[(4-methoxyphenyl)methyl]-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazole-5-carboxylate.

What is the SMILES notation for Ethyl 1-[(4-methoxyphenyl)methyl]-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazole-5-carboxylate?

The canonical SMILES for Ethyl 1-[(4-methoxyphenyl)methyl]-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazole-5-carboxylate is CCOC(=O)c1c(-c2ncnc3c2ccn3COCC[Si](C)(C)C)cnn1Cc1ccc(OC)cc1.

What is the InChIKey of Ethyl 1-[(4-methoxyphenyl)methyl]-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazole-5-carboxylate?

The InChIKey is PFTPSBBPSCIKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O4Si/c1-6-35-26(32)24-22(15-29-31(24)16-19-7-9-20(33-2)10-8-19)23-21-11-12-30(25(21)28-17-27-23)18-34-13-14-36(3,4)5/h7-12,15,17H,6,13-14,16,18H2,1-5H3.

What are the key properties of Ethyl 1-[(4-methoxyphenyl)methyl]-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazole-5-carboxylate?

Ethyl 1-[(4-methoxyphenyl)methyl]-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazole-5-carboxylate has a molecular weight of 507.67 g/mol, XLogP of 4.84, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 1-[(4-methoxyphenyl)methyl]-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazole-5-carboxylate is sourced from PubChem (CID 141450621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 141450621 — identifiers, structure, computed properties (public domain)

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