Basic information
- Standard SMILES
Cn1nnn(-c2cc(Nc3ncc(F)c(N[C@@H]4C[C@@H]5CCCN5C(C)(C)C4)n3)ccc2OC(C)(C)CO)c1=O- InChIKey
KMBIGXCDCCXBDY-MSOLQXFVSA-N- Molecular formula
- C26H36FN9O3
- Average molar mass
- 541.6 g/mol
Names & identifiers
- Preferred name
- 1-(2-(1-hydroxy-2-methylpropan-2-yloxy)-5-(4-((7R,8aS)-octahydro-5,5-dimethylindolizin-7-ylamino)-5-fluoropyrimidin-2-ylamino)phenyl)-4-methyl-1H-tetrazol-5(4H)-one
- IUPAC
- 1-[5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-4-methyltetrazol-5-one
Names & synonyms
CHEMBL5839214SCHEMBL15322222KMBIGXCDCCXBDY-MSOLQXFVSA-NBDBM161422US9682976, 861-(2-(1-hydroxy-2-methylpropan-2-yloxy)-5-(4-((7R,8aS)-octahydro-5,5-dimethylindolizin-7-ylamino)-5-fluoropyrimidin-2-ylamino)phenyl)-4-methyl-1H-tetrazol-5(4H)-one
Database identifiers
- PubChem CID
- 71811637
- ChEMBL
CHEMBL5839214
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 131 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 8
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 908
Related reactions
2 records
Compound notes
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