Basic information
- Standard SMILES
Cn1ccc2cnc(-c3ccnc(NCC(O)CN4CCc5ccccc5C4)c3)nc21- InChIKey
NQMDFLAWMADNQY-UHFFFAOYSA-N- Molecular formula
- C24H26N6O
- Average molar mass
- 414.5 g/mol
- Monoisotopic mass
- 414.21680947
Names & identifiers
- Preferred name
- 1-(3,4-dihydroisoquinolin-2(1H)-yl)-3-((4-(7-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)pyridin-2-yl)amino)propan-2-ol
- IUPAC
- 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(7-methylpyrrolo[2,3-d]pyrimidin-2-yl)-2-pyridinyl]amino]propan-2-ol
Names & synonyms
1-(3,4-dihydroisoquinolin-2(1H)-yl)-3-((4-(7-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)pyridin-2-yl)amino)propan-2-olCHEMBL3966974SCHEMBL15833512NQMDFLAWMADNQY-UHFFFAOYSA-NBDBM343945US9777008, Compound 239
Database identifiers
- PubChem CID
- 86729293
- ChEMBL
CHEMBL3966974
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 79.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 578
Related reactions
2 records
Compound notes
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