Basic information
- Standard SMILES
COc1cc2c(cc1Nc1ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n1)CCN(C[C@@H](C)O)CC2- InChIKey
GLPPCSVIARAAOR-MDKCPWPZSA-N- Molecular formula
- C26H33ClN6O3
- Average molar mass
- 513 g/mol
Names & identifiers
- Preferred name
- (1S,2S,3R,4R)-3-{5-Chloro-2-[3-((R)-2-hydroxy-propyl)-8-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylamino]-pyrimidin-4-ylamino}-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid amide
- IUPAC
- (1S,2S,3R,4R)-3-[[5-chloro-2-[[3-[(2R)-2-hydroxypropyl]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
Names & synonyms
SCHEMBL886336GLPPCSVIARAAOR-MDKCPWPZSA-N(1S,2S,3R,4R)-3-{5-Chloro-2-[3-((R)-2-hydroxy-propyl)-8-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylamino]-pyrimidin-4-ylamino}-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid amide
Database identifiers
- PubChem CID
- 66830396
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 126 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 8
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 804
Related reactions
2 records
Compound notes
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