Basic information
- Standard SMILES
CC[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3cc(F)cc(-n4ncc5c6c(sc5c4=O)CCCC6)c3COC(C)=O)cn(C)c2=O)nc1- InChIKey
SCXRDNIINFHJKT-SANMLTNESA-N- Molecular formula
- C39H42FN7O5S
- Average molar mass
- 739.9 g/mol
Names & identifiers
- Preferred name
- {2-[5-({5-[(2S)-2-Ethyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-2-yl}amino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl]-4-fluoro-6-{6-oxo-8-thia-4,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-5-yl]phenyl}methyl Acetate
- IUPAC
- [2-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)phenyl]methyl acetate
Names & synonyms
{2-[5-({5-[(2S)-2-Ethyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-2-yl}amino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl]-4-fluoro-6-{6-oxo-8-thia-4,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-5-yl]phenyl}methyl Acetate{2-[5-({5-[(2S)-2-Ethyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-2-yl}amino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl]-4-fluoro-6-{6-oxo-8-thia-4,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-5-yl}phenyl}methyl AcetateSCHEMBL14916064SCXRDNIINFHJKT-SANMLTNESA-N
Database identifiers
- PubChem CID
- 86683751
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 148 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 10
- Heavy atoms
- 53
- Formal charge
- 0
- Complexity
- 1,490
Related reactions
5 records
Compound notes
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