Basic information
- Standard SMILES
CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@H]5CN(C(=O)OC(C)(C)C)C[C@@H](C4)C5O)cn3)nc2n1C1CCCC1- InChIKey
JKNPIKNTQGYBSJ-KMXBQNHCSA-N- Molecular formula
- C32H42N8O5
- Average molar mass
- 618.7 g/mol
- Monoisotopic mass
- 618.32781647
Names & identifiers
- Preferred name
- (1R,5S)-tert-butyl 7-(6-(7-cyclopentyl-6-(dimethylcarbamoyl)-7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)nicotinoyl)-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
- IUPAC
- tert-butyl (1R,5S)-7-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
Names & synonyms
SCHEMBL2363631JKNPIKNTQGYBSJ-KMXBQNHCSA-N(1R,5S)-tert-butyl 7-(6-(7-cyclopentyl-6-(dimethylcarbamoyl)-7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)nicotinoyl)-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
Database identifiers
- PubChem CID
- 67379554
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 146 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 7
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 1,080
Related reactions
2 records
Compound notes
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