Basic information
- Standard SMILES
CN(C(=O)Cc1cccnc1)c1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3CC2CC2)cc1- InChIKey
XBJABMNHVAWDDC-UHFFFAOYSA-N- Molecular formula
- C31H29FN6O3
- Average molar mass
- 552.6 g/mol
- Monoisotopic mass
- 552.22851697
Names & identifiers
- Preferred name
- N-{4-[3-cyclopropylmethyl-1-(2-fluorobenzyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-ylmethyl]-phenyl}-N-methyl-2-pyridin-3-yl-acetamide
- IUPAC
- N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N-methyl-2-pyridin-3-ylacetamide
Names & synonyms
SCHEMBL3981750XBJABMNHVAWDDC-UHFFFAOYSA-NN-{4-[3-cyclopropylmethyl-1-(2-fluorobenzyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-ylmethyl]-phenyl}-N-methyl-2-pyridin-3-yl-acetamide
Database identifiers
- PubChem CID
- 58739229
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 9
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 956
Related reactions
2 records
Compound notes
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