Basic information
- Standard SMILES
CC(C)(C)OC(=O)N1CCCC(CNc2cc(Nc3cnc(C#N)cn3)ncc2[N+](=O)[O-])C1- InChIKey
RQDPKXAFPSWQHO-UHFFFAOYSA-N- Molecular formula
- C21H26N8O4
- Average molar mass
- 454.5 g/mol
- Monoisotopic mass
- 454.20770134
Names & identifiers
- Preferred name
- Tert-butyl 3-((2-(5-cyanopyrazin-2-ylamino)-5-nitropyridin-4-ylamino)methyl)piperidine-1-carboxylate
- IUPAC
- tert-butyl 3-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-nitro-4-pyridinyl]amino]methyl]piperidine-1-carboxylate
Names & synonyms
SCHEMBL618222RQDPKXAFPSWQHO-UHFFFAOYSA-NTert-butyl 3-((2-(5-cyanopyrazin-2-ylamino)-5-nitropyridin-4-ylamino)methyl)piperidine-1-carboxylate
Database identifiers
- PubChem CID
- 66745665
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 162 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 7
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 730
Related reactions
5 records
Compound notes
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