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

C31H42FN5O6Si — CID 67955229

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

4-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid (PubChem CID 67955229) has the molecular formula C31H42FN5O6Si and a molecular weight of 627.79 g/mol. Its IUPAC name is 4-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-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)-4-fluoro-5-methoxyphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid
• PubChem CID: 67955229
• Molecular Formula: C31H42FN5O6Si
• Molecular Weight: 627.79 g/mol
• Exact Mass: 627.29
• IUPAC Name: 4-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid
• SMILES: COc1cc(-c2ncnc3c(C(=O)NC4CCN(C(=O)O)CC4)c(C)n(COCC[Si](C)(C)C)c23)c(OCC2CC2)cc1F
• InChI: InChI=1S/C31H42FN5O6Si/c1-19-26(30(38)35-21-8-10-36(11-9-21)31(39)40)28-29(37(19)18-42-12-13-44(3,4)5)27(33-17-34-28)22-14-25(41-2)23(32)15-24(22)43-16-20-6-7-20/h14-15,17,20-21H,6-13,16,18H2,1-5H3,(H,35,38)(H,39,40)
• InChIKey: RGYOQYVAHHZBNX-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 128.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.79
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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)-4-fluoro-5-methoxyphenyl]-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)-4-fluoro-5-methoxyphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid (CID 67955229) is 4-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-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)-4-fluoro-5-methoxyphenyl]-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)-4-fluoro-5-methoxyphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid is COc1cc(-c2ncnc3c(C(=O)NC4CCN(C(=O)O)CC4)c(C)n(COCC[Si](C)(C)C)c23)c(OCC2CC2)cc1F.

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

The InChIKey is RGYOQYVAHHZBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42FN5O6Si/c1-19-26(30(38)35-21-8-10-36(11-9-21)31(39)40)28-29(37(19)18-42-12-13-44(3,4)5)27(33-17-34-28)22-14-25(41-2)23(32)15-24(22)43-16-20-6-7-20/h14-15,17,20-21H,6-13,16,18H2,1-5H3,(H,35,38)(H,39,40).

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

4-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid has a molecular weight of 627.79 g/mol, XLogP of 5.53, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 67955229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).