2,4-Pyrimidinediamine, 6-(4-((5-fluoro-2H-1-benzopyran-3-yl)methyl)-1-piperazinyl)-N,N'-di-2-propenyl-, (E)-2-butenedioate (1:1)
Basic information
- CAS
87813-91-0- Standard SMILES
C=CCNc1cc(N2CCN(CC3=Cc4c(F)cccc4OC3)CC2)nc(NCC=C)n1.O=C(O)/C=C/C(=O)O- InChIKey
IYTJTDNTIZCPBD-WLHGVMLRSA-N- Molecular formula
- C28H33FN6O5
- Average molar mass
- 552.6 g/mol
- Monoisotopic mass
- 552.24964634
Names & identifiers
- Preferred name
- 2,4-Pyrimidinediamine, 6-(4-((5-fluoro-2H-1-benzopyran-3-yl)methyl)-1-piperazinyl)-N,N'-di-2-propenyl-, (E)-2-butenedioate (1:1)
- IUPAC
- (E)-but-2-enedioic acid;6-[4-[(5-fluoro-2H-chromen-3-yl)methyl]piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)pyrimidine-2,4-diamine
Names & synonyms
2,4-Pyrimidinediamine, 6-(4-((5-fluoro-2H-1-benzopyran-3-yl)methyl)-1-piperazinyl)-N,N'-di-2-propenyl-, (E)-2-butenedioate (1:1)87813-91-0RefChem:10599631-(2,4-Bis-allylaminopyrimidin-6-yl)-4-((5-fluorochrom-3-ene-3-yl)methyl)piperazine fumarate
Database identifiers
- CAS
87813-91-0- PubChem CID
- 6448445
Properties
Computed structural properties
- Topological polar surface area
- 140 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 11
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 771
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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