2-[1-(cyclopropylmethylsulfonyl)-3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile

C25H34N6O3SSi — CID 163210861

About 2-[1-(cyclopropylmethylsulfonyl)-3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile

2-[1-(cyclopropylmethylsulfonyl)-3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 163210861) has the molecular formula C25H34N6O3SSi and a molecular weight of 526.74 g/mol. Its IUPAC name is 2-[1-(cyclopropylmethylsulfonyl)-3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-(cyclopropylmethylsulfonyl)-3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 163210861
• Molecular Formula: C25H34N6O3SSi
• Molecular Weight: 526.74 g/mol
• Exact Mass: 526.22
• IUPAC Name: 2-[1-(cyclopropylmethylsulfonyl)-3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile
• SMILES: C[Si](C)(C)CCOCn1ccc2c(-c3ccn(C4(CC#N)CN(S(=O)(=O)CC5CC5)C4)c3)ncnc21
• InChI: InChI=1S/C25H34N6O3SSi/c1-36(2,3)13-12-34-19-29-10-7-22-23(27-18-28-24(22)29)21-6-11-30(14-21)25(8-9-26)16-31(17-25)35(32,33)15-20-4-5-20/h6-7,10-11,14,18,20H,4-5,8,12-13,15-17,19H2,1-3H3
• InChIKey: IJZDTHPRIWTQNB-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 106.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.74
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 2-[1-(cyclopropylmethylsulfonyl)-3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile?

The IUPAC name of 2-[1-(cyclopropylmethylsulfonyl)-3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile (CID 163210861) is 2-[1-(cyclopropylmethylsulfonyl)-3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile.

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

The canonical SMILES for 2-[1-(cyclopropylmethylsulfonyl)-3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile is C[Si](C)(C)CCOCn1ccc2c(-c3ccn(C4(CC#N)CN(S(=O)(=O)CC5CC5)C4)c3)ncnc21.

What is the InChIKey of 2-[1-(cyclopropylmethylsulfonyl)-3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile?

The InChIKey is IJZDTHPRIWTQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O3SSi/c1-36(2,3)13-12-34-19-29-10-7-22-23(27-18-28-24(22)29)21-6-11-30(14-21)25(8-9-26)16-31(17-25)35(32,33)15-20-4-5-20/h6-7,10-11,14,18,20H,4-5,8,12-13,15-17,19H2,1-3H3.

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

2-[1-(cyclopropylmethylsulfonyl)-3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 526.74 g/mol, XLogP of 3.88, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(cyclopropylmethylsulfonyl)-3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 163210861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).