3-[[1-(2-cyano-1-cyclopentylethyl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-3-yl]amino]cyclobutane-1-carboxylic acid

C28H39N7O3Si — CID 141450636

About 3-[[1-(2-cyano-1-cyclopentylethyl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-3-yl]amino]cyclobutane-1-carboxylic acid

3-[[1-(2-cyano-1-cyclopentylethyl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-3-yl]amino]cyclobutane-1-carboxylic acid (PubChem CID 141450636) has the molecular formula C28H39N7O3Si and a molecular weight of 549.75 g/mol. Its IUPAC name is 3-[[1-(2-cyano-1-cyclopentylethyl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-3-yl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[1-(2-cyano-1-cyclopentylethyl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-3-yl]amino]cyclobutane-1-carboxylic acid
• PubChem CID: 141450636
• Molecular Formula: C28H39N7O3Si
• Molecular Weight: 549.75 g/mol
• Exact Mass: 549.29
• IUPAC Name: 3-[[1-(2-cyano-1-cyclopentylethyl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-3-yl]amino]cyclobutane-1-carboxylic acid
• SMILES: C[Si](C)(C)CCOCn1ccc2c(-c3cn(C(CC#N)C4CCCC4)nc3NC3CC(C(=O)O)C3)ncnc21
• InChI: InChI=1S/C28H39N7O3Si/c1-39(2,3)13-12-38-18-34-11-9-22-25(30-17-31-27(22)34)23-16-35(24(8-10-29)19-6-4-5-7-19)33-26(23)32-21-14-20(15-21)28(36)37/h9,11,16-17,19-21,24H,4-8,12-15,18H2,1-3H3,(H,32,33)(H,36,37)
• InChIKey: FMOLXKYGPAPCOD-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 130.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.75
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
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 3-[[1-(2-cyano-1-cyclopentylethyl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-3-yl]amino]cyclobutane-1-carboxylic acid?

The IUPAC name of 3-[[1-(2-cyano-1-cyclopentylethyl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-3-yl]amino]cyclobutane-1-carboxylic acid (CID 141450636) is 3-[[1-(2-cyano-1-cyclopentylethyl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-3-yl]amino]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[[1-(2-cyano-1-cyclopentylethyl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-3-yl]amino]cyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[[1-(2-cyano-1-cyclopentylethyl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-3-yl]amino]cyclobutane-1-carboxylic acid is C[Si](C)(C)CCOCn1ccc2c(-c3cn(C(CC#N)C4CCCC4)nc3NC3CC(C(=O)O)C3)ncnc21.

What is the InChIKey of 3-[[1-(2-cyano-1-cyclopentylethyl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-3-yl]amino]cyclobutane-1-carboxylic acid?

The InChIKey is FMOLXKYGPAPCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7O3Si/c1-39(2,3)13-12-38-18-34-11-9-22-25(30-17-31-27(22)34)23-16-35(24(8-10-29)19-6-4-5-7-19)33-26(23)32-21-14-20(15-21)28(36)37/h9,11,16-17,19-21,24H,4-8,12-15,18H2,1-3H3,(H,32,33)(H,36,37).

What are the key properties of 3-[[1-(2-cyano-1-cyclopentylethyl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-3-yl]amino]cyclobutane-1-carboxylic acid?

3-[[1-(2-cyano-1-cyclopentylethyl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-3-yl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 549.75 g/mol, XLogP of 5.53, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(2-cyano-1-cyclopentylethyl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-3-yl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 141450636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).