4-formyl-N-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]pyridine-2-sulfonamide

C28H34N6O5SSi — CID 164539191

About 4-formyl-N-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]pyridine-2-sulfonamide

4-formyl-N-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]pyridine-2-sulfonamide (PubChem CID 164539191) has the molecular formula C28H34N6O5SSi and a molecular weight of 594.77 g/mol. Its IUPAC name is 4-formyl-N-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]pyridine-2-sulfonamide.

Molecular Properties

• Compound Name: 4-formyl-N-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]pyridine-2-sulfonamide
• PubChem CID: 164539191
• Molecular Formula: C28H34N6O5SSi
• Molecular Weight: 594.77 g/mol
• Exact Mass: 594.21
• IUPAC Name: 4-formyl-N-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]pyridine-2-sulfonamide
• SMILES: C[Si](C)(C)CCOCn1c(-c2ccc(NS(=O)(=O)c3cc(C=O)ccn3)cc2)cc2c(N3CCOCC3)ncnc21
• InChI: InChI=1S/C28H34N6O5SSi/c1-41(2,3)15-14-39-20-34-25(17-24-27(30-19-31-28(24)34)33-10-12-38-13-11-33)22-4-6-23(7-5-22)32-40(36,37)26-16-21(18-35)8-9-29-26/h4-9,16-19,32H,10-15,20H2,1-3H3
• InChIKey: CULHWOPURKKSEQ-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 128.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.77
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 4-formyl-N-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]pyridine-2-sulfonamide?

The IUPAC name of 4-formyl-N-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]pyridine-2-sulfonamide (CID 164539191) is 4-formyl-N-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]pyridine-2-sulfonamide.

What is the SMILES notation for 4-formyl-N-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]pyridine-2-sulfonamide?

The canonical SMILES for 4-formyl-N-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]pyridine-2-sulfonamide is C[Si](C)(C)CCOCn1c(-c2ccc(NS(=O)(=O)c3cc(C=O)ccn3)cc2)cc2c(N3CCOCC3)ncnc21.

What is the InChIKey of 4-formyl-N-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]pyridine-2-sulfonamide?

The InChIKey is CULHWOPURKKSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O5SSi/c1-41(2,3)15-14-39-20-34-25(17-24-27(30-19-31-28(24)34)33-10-12-38-13-11-33)22-4-6-23(7-5-22)32-40(36,37)26-16-21(18-35)8-9-29-26/h4-9,16-19,32H,10-15,20H2,1-3H3.

What are the key properties of 4-formyl-N-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]pyridine-2-sulfonamide?

4-formyl-N-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]pyridine-2-sulfonamide has a molecular weight of 594.77 g/mol, XLogP of 4.26, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-formyl-N-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]pyridine-2-sulfonamide is sourced from PubChem (CID 164539191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).