2-[1-[3-(1,3-dioxoisoindol-2-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile

C29H31N7O3Si — CID 174117854

About 2-[1-[3-(1,3-dioxoisoindol-2-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile

2-[1-[3-(1,3-dioxoisoindol-2-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile (PubChem CID 174117854) has the molecular formula C29H31N7O3Si and a molecular weight of 553.70 g/mol. Its IUPAC name is 2-[1-[3-(1,3-dioxoisoindol-2-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-[3-(1,3-dioxoisoindol-2-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile
• PubChem CID: 174117854
• Molecular Formula: C29H31N7O3Si
• Molecular Weight: 553.70 g/mol
• Exact Mass: 553.23
• IUPAC Name: 2-[1-[3-(1,3-dioxoisoindol-2-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile
• SMILES: C[Si](C)(C)CCOCn1ccc2c(-c3cn(C4(CC#N)CCC4)nc3N3C(=O)c4ccccc4C3=O)ncnc21
• InChI: InChI=1S/C29H31N7O3Si/c1-40(2,3)16-15-39-19-34-14-9-22-24(31-18-32-25(22)34)23-17-35(29(12-13-30)10-6-11-29)33-26(23)36-27(37)20-7-4-5-8-21(20)28(36)38/h4-5,7-9,14,17-18H,6,10-12,15-16,19H2,1-3H3
• InChIKey: SMMMCFVFZCDWSB-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 118.93 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.70
LogP ≤ 5	5.20
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(1,3-dioxoisoindol-2-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile?

The IUPAC name of 2-[1-[3-(1,3-dioxoisoindol-2-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile (CID 174117854) is 2-[1-[3-(1,3-dioxoisoindol-2-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile.

What is the SMILES notation for 2-[1-[3-(1,3-dioxoisoindol-2-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile?

The canonical SMILES for 2-[1-[3-(1,3-dioxoisoindol-2-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile is C[Si](C)(C)CCOCn1ccc2c(-c3cn(C4(CC#N)CCC4)nc3N3C(=O)c4ccccc4C3=O)ncnc21.

What is the InChIKey of 2-[1-[3-(1,3-dioxoisoindol-2-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile?

The InChIKey is SMMMCFVFZCDWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O3Si/c1-40(2,3)16-15-39-19-34-14-9-22-24(31-18-32-25(22)34)23-17-35(29(12-13-30)10-6-11-29)33-26(23)36-27(37)20-7-4-5-8-21(20)28(36)38/h4-5,7-9,14,17-18H,6,10-12,15-16,19H2,1-3H3.

What are the key properties of 2-[1-[3-(1,3-dioxoisoindol-2-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile?

2-[1-[3-(1,3-dioxoisoindol-2-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile has a molecular weight of 553.70 g/mol, XLogP of 5.20, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-(1,3-dioxoisoindol-2-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile is sourced from PubChem (CID 174117854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).