1-[12-(3-Chloro-4-fluoroanilino)-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]-4-[methyl(propan-2-yl)amino]but-2-en-1-one

HCID 66849752
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Basic information

Standard SMILES
CC(C)N(C)CC=CC(=O)N1Cc2sc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2C1
InChIKey
ILYLJDSCDGJXCI-UHFFFAOYSA-N
Molecular formula
C22H23ClFN5OS
Average molar mass
460 g/mol
Monoisotopic mass
459.1295874

Names & identifiers

Preferred name
1-[12-(3-Chloro-4-fluoroanilino)-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]-4-[methyl(propan-2-yl)amino]but-2-en-1-one
IUPAC
1-[12-(3-chloro-4-fluoroanilino)-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]-4-[methyl(propan-2-yl)amino]but-2-en-1-one

Names & synonyms

SCHEMBL937838

Database identifiers

PubChem CID
66849752

Properties

Computed structural properties

XLogP
4.2
Topological polar surface area
89.6 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
7
Rotatable bonds
6
Heavy atoms
31

Related reactions

1 records
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Compound notes

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