2-[2-cyclopropylsulfonyl-5-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]acetonitrile

C27H37N7O3SSi — CID 154631836

About 2-[2-cyclopropylsulfonyl-5-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]acetonitrile

2-[2-cyclopropylsulfonyl-5-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]acetonitrile (PubChem CID 154631836) has the molecular formula C27H37N7O3SSi and a molecular weight of 567.79 g/mol. Its IUPAC name is 2-[2-cyclopropylsulfonyl-5-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[2-cyclopropylsulfonyl-5-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]acetonitrile
• PubChem CID: 154631836
• Molecular Formula: C27H37N7O3SSi
• Molecular Weight: 567.79 g/mol
• Exact Mass: 567.24
• IUPAC Name: 2-[2-cyclopropylsulfonyl-5-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]acetonitrile
• SMILES: C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CC5CN(S(=O)(=O)C6CC6)CC5C4)c3)ncnc21
• InChI: InChI=1S/C27H37N7O3SSi/c1-39(2,3)11-10-37-19-32-9-6-24-25(29-18-30-26(24)32)22-14-31-34(17-22)27(7-8-28)12-20-15-33(16-21(20)13-27)38(35,36)23-4-5-23/h6,9,14,17-18,20-21,23H,4-5,7,10-13,15-16,19H2,1-3H3
• InChIKey: QPWHQKJCMNRNBZ-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 118.93 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.79
LogP ≤ 5	4.05
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyclopropylsulfonyl-5-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]acetonitrile?

The IUPAC name of 2-[2-cyclopropylsulfonyl-5-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]acetonitrile (CID 154631836) is 2-[2-cyclopropylsulfonyl-5-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]acetonitrile.

What is the SMILES notation for 2-[2-cyclopropylsulfonyl-5-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]acetonitrile?

The canonical SMILES for 2-[2-cyclopropylsulfonyl-5-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]acetonitrile is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CC5CN(S(=O)(=O)C6CC6)CC5C4)c3)ncnc21.

What is the InChIKey of 2-[2-cyclopropylsulfonyl-5-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]acetonitrile?

The InChIKey is QPWHQKJCMNRNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O3SSi/c1-39(2,3)11-10-37-19-32-9-6-24-25(29-18-30-26(24)32)22-14-31-34(17-22)27(7-8-28)12-20-15-33(16-21(20)13-27)38(35,36)23-4-5-23/h6,9,14,17-18,20-21,23H,4-5,7,10-13,15-16,19H2,1-3H3.

What are the key properties of 2-[2-cyclopropylsulfonyl-5-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]acetonitrile?

2-[2-cyclopropylsulfonyl-5-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]acetonitrile has a molecular weight of 567.79 g/mol, XLogP of 4.05, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-cyclopropylsulfonyl-5-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]acetonitrile is sourced from PubChem (CID 154631836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).