CID 6918508

Falnidamol

Structural Information

Molecular Formula
C18H19ClFN7
SMILES
CN1CCC(CC1)NC2=NC=C3C(=N2)C(=NC=N3)NC4=CC(=C(C=C4)F)Cl
InChI
InChI=1S/C18H19ClFN7/c1-27-6-4-11(5-7-27)25-18-21-9-15-16(26-18)17(23-10-22-15)24-12-2-3-14(20)13(19)8-12/h2-3,8-11H,4-7H2,1H3,(H,21,25,26)(H,22,23,24)
InChIKey
FTFRZXFNZVCRSK-UHFFFAOYSA-N
Compound name
4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylpiperidin-4-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

27
References

4788
Patents

387.13745 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.144726 192.1
[M+Na]+ 410.126668 200.2
[M-H]- 386.130174 193.9
[M+NH4]+ 405.171273 197.6
[M+K]+ 426.100608 191.0
[M+H-H2O]+ 370.134710 177.8
[M+HCOO]- 432.135651 200.9
[M+CH3COO]- 446.151301 198.8
[M+Na-2H]- 408.112116 197.1
[M]+ 387.13690142 188.7
[M]- 387.13799858 188.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe