Basic information
- Standard SMILES
CCN1CCc2ccc(Nc3ncc(Cl)c(NC(C)(C)CNS(C)(=O)=O)n3)cc2CC1- InChIKey
NBCOFQUXIMEUQZ-UHFFFAOYSA-N- Molecular formula
- C21H31ClN6O2S
- Average molar mass
- 467 g/mol
- Monoisotopic mass
- 466.1917731
Names & identifiers
- Preferred name
- N-{2-[5-Chloro-2-(3-ethyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-ylamino)-pyrimidin-4-ylamino]-2-methyl-propyl]-methanesulfonamide
- IUPAC
- N-[2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-methylpropyl]methanesulfonamide
Names & synonyms
N-{2-[5-Chloro-2-(3-ethyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-ylamino)-pyrimidin-4-ylamino]-2-methyl-propyl]-methanesulfonamideN-{2-[5-Chloro-2-(3-ethyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-ylamino)-pyrimidin-4-ylamino]-2-methyl-propyl}-methanesulfonamideSCHEMBL886632NBCOFQUXIMEUQZ-UHFFFAOYSA-N
Database identifiers
- PubChem CID
- 66830628
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 108 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 8
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 673
Related reactions
3 records
Compound notes
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