8-(4-Fluorobenzyl-thio)-2-(N-formyl-piperazino)-4-(1-oxido-thiomorpholino)-pyrimido-[5,4-d]-pyrimidine

HCID 20150211
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Basic information

Standard SMILES
O=CN1CCN(c2nc(N3CCS(=O)CC3)c3ncnc(SCc4ccc(F)cc4)c3n2)CC1
InChIKey
JYTMSZLXRJKWNR-UHFFFAOYSA-N
Molecular formula
C22H24FN7O2S2
Average molar mass
501.6 g/mol

Names & identifiers

Preferred name
8-(4-Fluorobenzyl-thio)-2-(N-formyl-piperazino)-4-(1-oxido-thiomorpholino)-pyrimido-[5,4-d]-pyrimidine
IUPAC
4-[8-[(4-fluorophenyl)methylsulfanyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]piperazine-1-carbaldehyde

Names & synonyms

SCHEMBL10661696JYTMSZLXRJKWNR-UHFFFAOYSA-N8-(4-Fluorobenzyl-thio)-2-(N-formyl-piperazino)-4-(1-oxido-thiomorpholino)-pyrimido-[5,4-d]-pyrimidine

Database identifiers

PubChem CID
20150211

Properties

Computed structural properties

XLogP
1.3
Topological polar surface area
140 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
11
Rotatable bonds
5
Heavy atoms
34

Related reactions

4 records
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Linked notes

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