[4-[4-[(4-propan-2-ylphenyl)methyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol

C29H37N3O2Si — CID 171513229

About [4-[4-[(4-propan-2-ylphenyl)methyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol

[4-[4-[(4-propan-2-ylphenyl)methyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol (PubChem CID 171513229) has the molecular formula C29H37N3O2Si and a molecular weight of 487.72 g/mol. Its IUPAC name is [4-[4-[(4-propan-2-ylphenyl)methyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol.

Molecular Properties

• Compound Name: [4-[4-[(4-propan-2-ylphenyl)methyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol
• PubChem CID: 171513229
• Molecular Formula: C29H37N3O2Si
• Molecular Weight: 487.72 g/mol
• Exact Mass: 487.27
• IUPAC Name: [4-[4-[(4-propan-2-ylphenyl)methyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol
• SMILES: CC(C)c1ccc(Cc2ncnc3c2cc(-c2ccc(CO)cc2)n3COCC[Si](C)(C)C)cc1
• InChI: InChI=1S/C29H37N3O2Si/c1-21(2)24-10-6-22(7-11-24)16-27-26-17-28(25-12-8-23(18-33)9-13-25)32(29(26)31-19-30-27)20-34-14-15-35(3,4)5/h6-13,17,19,21,33H,14-16,18,20H2,1-5H3
• InChIKey: UJLZRNVKWXVOLP-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 60.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.72
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 [4-[4-[(4-propan-2-ylphenyl)methyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol?

The IUPAC name of [4-[4-[(4-propan-2-ylphenyl)methyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol (CID 171513229) is [4-[4-[(4-propan-2-ylphenyl)methyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol.

What is the SMILES notation for [4-[4-[(4-propan-2-ylphenyl)methyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol?

The canonical SMILES for [4-[4-[(4-propan-2-ylphenyl)methyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol is CC(C)c1ccc(Cc2ncnc3c2cc(-c2ccc(CO)cc2)n3COCC[Si](C)(C)C)cc1.

What is the InChIKey of [4-[4-[(4-propan-2-ylphenyl)methyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol?

The InChIKey is UJLZRNVKWXVOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O2Si/c1-21(2)24-10-6-22(7-11-24)16-27-26-17-28(25-12-8-23(18-33)9-13-25)32(29(26)31-19-30-27)20-34-14-15-35(3,4)5/h6-13,17,19,21,33H,14-16,18,20H2,1-5H3.

What are the key properties of [4-[4-[(4-propan-2-ylphenyl)methyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol?

[4-[4-[(4-propan-2-ylphenyl)methyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol has a molecular weight of 487.72 g/mol, XLogP of 6.62, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[(4-propan-2-ylphenyl)methyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol is sourced from PubChem (CID 171513229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).