5-N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyanoamino]phenyl]-5-N-(5-chloro-2-pyridinyl)-1H-imidazole-4,5-dicarboxamide

C25H30ClN7O3Si — CID 87741719

About 5-N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyanoamino]phenyl]-5-N-(5-chloro-2-pyridinyl)-1H-imidazole-4,5-dicarboxamide

5-N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyanoamino]phenyl]-5-N-(5-chloro-2-pyridinyl)-1H-imidazole-4,5-dicarboxamide (PubChem CID 87741719) has the molecular formula C25H30ClN7O3Si and a molecular weight of 540.10 g/mol. Its IUPAC name is 5-N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyanoamino]phenyl]-5-N-(5-chloro-2-pyridinyl)-1H-imidazole-4,5-dicarboxamide.

Molecular Properties

• Compound Name: 5-N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyanoamino]phenyl]-5-N-(5-chloro-2-pyridinyl)-1H-imidazole-4,5-dicarboxamide
• PubChem CID: 87741719
• Molecular Formula: C25H30ClN7O3Si
• Molecular Weight: 540.10 g/mol
• Exact Mass: 539.19
• IUPAC Name: 5-N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyanoamino]phenyl]-5-N-(5-chloro-2-pyridinyl)-1H-imidazole-4,5-dicarboxamide
• SMILES: CC(C)(C)[Si](C)(C)OCCN(C#N)c1ccc(N(C(=O)c2[nH]cnc2C(N)=O)c2ccc(Cl)cn2)cc1
• InChI: InChI=1S/C25H30ClN7O3Si/c1-25(2,3)37(4,5)36-13-12-32(15-27)18-7-9-19(10-8-18)33(20-11-6-17(26)14-29-20)24(35)22-21(23(28)34)30-16-31-22/h6-11,14,16H,12-13H2,1-5H3,(H2,28,34)(H,30,31)
• InChIKey: YZQSYWPWNZUKJR-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 141.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.10
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyanoamino]phenyl]-5-N-(5-chloro-2-pyridinyl)-1H-imidazole-4,5-dicarboxamide?

The IUPAC name of 5-N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyanoamino]phenyl]-5-N-(5-chloro-2-pyridinyl)-1H-imidazole-4,5-dicarboxamide (CID 87741719) is 5-N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyanoamino]phenyl]-5-N-(5-chloro-2-pyridinyl)-1H-imidazole-4,5-dicarboxamide.

What is the SMILES notation for 5-N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyanoamino]phenyl]-5-N-(5-chloro-2-pyridinyl)-1H-imidazole-4,5-dicarboxamide?

The canonical SMILES for 5-N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyanoamino]phenyl]-5-N-(5-chloro-2-pyridinyl)-1H-imidazole-4,5-dicarboxamide is CC(C)(C)[Si](C)(C)OCCN(C#N)c1ccc(N(C(=O)c2[nH]cnc2C(N)=O)c2ccc(Cl)cn2)cc1.

What is the InChIKey of 5-N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyanoamino]phenyl]-5-N-(5-chloro-2-pyridinyl)-1H-imidazole-4,5-dicarboxamide?

The InChIKey is YZQSYWPWNZUKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN7O3Si/c1-25(2,3)37(4,5)36-13-12-32(15-27)18-7-9-19(10-8-18)33(20-11-6-17(26)14-29-20)24(35)22-21(23(28)34)30-16-31-22/h6-11,14,16H,12-13H2,1-5H3,(H2,28,34)(H,30,31).

What are the key properties of 5-N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyanoamino]phenyl]-5-N-(5-chloro-2-pyridinyl)-1H-imidazole-4,5-dicarboxamide?

5-N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyanoamino]phenyl]-5-N-(5-chloro-2-pyridinyl)-1H-imidazole-4,5-dicarboxamide has a molecular weight of 540.10 g/mol, XLogP of 4.84, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyanoamino]phenyl]-5-N-(5-chloro-2-pyridinyl)-1H-imidazole-4,5-dicarboxamide is sourced from PubChem (CID 87741719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).