Basic information
- Standard SMILES
CCOC(=O)c1cc2cc(Nc3ncc(F)c(Nc4ccc5c(c4)OCCO5)n3)ccc2[nH]1- InChIKey
KMHUDABSMQBSOA-UHFFFAOYSA-N- Molecular formula
- C23H20FN5O4
- Average molar mass
- 449.4 g/mol
Names & identifiers
- Preferred name
- N2-(2-ethoxycarbonylindol-5-yl)-N4-(3,4-ethylenedioxyphenyl)-5-fluoro-2,4-pyrimidinediamine
- IUPAC
- ethyl 5-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]-1H-indole-2-carboxylate
Names & synonyms
SCHEMBL655782KMHUDABSMQBSOA-UHFFFAOYSA-NN2-(2-ethoxycarbonylindol-5-yl)-N4-(3,4-ethylenedioxyphenyl)-5-fluoro-2,4-pyrimidinediamine
Database identifiers
- PubChem CID
- 22060281
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 7
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 675
Related reactions
25 records
Compound notes
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