4-[[4-[2-(cyclopropylmethoxy)-5-ethylphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid

C32H45N5O5Si — CID 67957182

About 4-[[4-[2-(cyclopropylmethoxy)-5-ethylphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid

4-[[4-[2-(cyclopropylmethoxy)-5-ethylphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid (PubChem CID 67957182) has the molecular formula C32H45N5O5Si and a molecular weight of 607.83 g/mol. Its IUPAC name is 4-[[4-[2-(cyclopropylmethoxy)-5-ethylphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[4-[2-(cyclopropylmethoxy)-5-ethylphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid
• PubChem CID: 67957182
• Molecular Formula: C32H45N5O5Si
• Molecular Weight: 607.83 g/mol
• Exact Mass: 607.32
• IUPAC Name: 4-[[4-[2-(cyclopropylmethoxy)-5-ethylphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid
• SMILES: CCc1ccc(OCC2CC2)c(-c2ncnc3c(C(=O)NC4CCN(C(=O)O)CC4)c(C)n(COCC[Si](C)(C)C)c23)c1
• InChI: InChI=1S/C32H45N5O5Si/c1-6-22-9-10-26(42-18-23-7-8-23)25(17-22)28-30-29(34-19-33-28)27(21(2)37(30)20-41-15-16-43(3,4)5)31(38)35-24-11-13-36(14-12-24)32(39)40/h9-10,17,19,23-24H,6-8,11-16,18,20H2,1-5H3,(H,35,38)(H,39,40)
• InChIKey: FWZGGHZKYTYERQ-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 118.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.83
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[2-(cyclopropylmethoxy)-5-ethylphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid?

The IUPAC name of 4-[[4-[2-(cyclopropylmethoxy)-5-ethylphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid (CID 67957182) is 4-[[4-[2-(cyclopropylmethoxy)-5-ethylphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[[4-[2-(cyclopropylmethoxy)-5-ethylphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[[4-[2-(cyclopropylmethoxy)-5-ethylphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid is CCc1ccc(OCC2CC2)c(-c2ncnc3c(C(=O)NC4CCN(C(=O)O)CC4)c(C)n(COCC[Si](C)(C)C)c23)c1.

What is the InChIKey of 4-[[4-[2-(cyclopropylmethoxy)-5-ethylphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid?

The InChIKey is FWZGGHZKYTYERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N5O5Si/c1-6-22-9-10-26(42-18-23-7-8-23)25(17-22)28-30-29(34-19-33-28)27(21(2)37(30)20-41-15-16-43(3,4)5)31(38)35-24-11-13-36(14-12-24)32(39)40/h9-10,17,19,23-24H,6-8,11-16,18,20H2,1-5H3,(H,35,38)(H,39,40).

What are the key properties of 4-[[4-[2-(cyclopropylmethoxy)-5-ethylphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid?

4-[[4-[2-(cyclopropylmethoxy)-5-ethylphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid has a molecular weight of 607.83 g/mol, XLogP of 5.94, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-(cyclopropylmethoxy)-5-ethylphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 67957182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).