1-(benzenesulfonyl)-4-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrrolo[2,3-b]pyridine-4,5-diamine

C25H36N4O3SSi — CID 131730634

About 1-(benzenesulfonyl)-4-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrrolo[2,3-b]pyridine-4,5-diamine

1-(benzenesulfonyl)-4-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrrolo[2,3-b]pyridine-4,5-diamine (PubChem CID 131730634) has the molecular formula C25H36N4O3SSi and a molecular weight of 500.74 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrrolo[2,3-b]pyridine-4,5-diamine.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-4-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrrolo[2,3-b]pyridine-4,5-diamine
• PubChem CID: 131730634
• Molecular Formula: C25H36N4O3SSi
• Molecular Weight: 500.74 g/mol
• Exact Mass: 500.23
• IUPAC Name: 1-(benzenesulfonyl)-4-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrrolo[2,3-b]pyridine-4,5-diamine
• SMILES: CC(C)(C)[Si](C)(C)OC1CCC(Nc2c(N)cnc3c2ccn3S(=O)(=O)c2ccccc2)CC1
• InChI: InChI=1S/C25H36N4O3SSi/c1-25(2,3)34(4,5)32-19-13-11-18(12-14-19)28-23-21-15-16-29(24(21)27-17-22(23)26)33(30,31)20-9-7-6-8-10-20/h6-10,15-19H,11-14,26H2,1-5H3,(H,27,28)
• InChIKey: BXJMMTWMCXZUFJ-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 99.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.74
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrrolo[2,3-b]pyridine-4,5-diamine?

The IUPAC name of 1-(benzenesulfonyl)-4-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrrolo[2,3-b]pyridine-4,5-diamine (CID 131730634) is 1-(benzenesulfonyl)-4-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrrolo[2,3-b]pyridine-4,5-diamine.

What is the SMILES notation for 1-(benzenesulfonyl)-4-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrrolo[2,3-b]pyridine-4,5-diamine?

The canonical SMILES for 1-(benzenesulfonyl)-4-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrrolo[2,3-b]pyridine-4,5-diamine is CC(C)(C)[Si](C)(C)OC1CCC(Nc2c(N)cnc3c2ccn3S(=O)(=O)c2ccccc2)CC1.

What is the InChIKey of 1-(benzenesulfonyl)-4-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrrolo[2,3-b]pyridine-4,5-diamine?

The InChIKey is BXJMMTWMCXZUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3SSi/c1-25(2,3)34(4,5)32-19-13-11-18(12-14-19)28-23-21-15-16-29(24(21)27-17-22(23)26)33(30,31)20-9-7-6-8-10-20/h6-10,15-19H,11-14,26H2,1-5H3,(H,27,28).

What are the key properties of 1-(benzenesulfonyl)-4-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrrolo[2,3-b]pyridine-4,5-diamine?

1-(benzenesulfonyl)-4-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrrolo[2,3-b]pyridine-4,5-diamine has a molecular weight of 500.74 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-4-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrrolo[2,3-b]pyridine-4,5-diamine is sourced from PubChem (CID 131730634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).