CID 5270801

Chembl368555

Structural Information

Molecular Formula
C24H18N6O
SMILES
CC1=CC(=CC(=C1NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C)C4=CC=C(O4)C#N
InChI
InChI=1S/C24H18N6O/c1-15-11-18(21-8-7-20(14-26)31-21)12-16(2)23(15)29-22-9-10-27-24(30-22)28-19-5-3-17(13-25)4-6-19/h3-12H,1-2H3,(H2,27,28,29,30)
InChIKey
FHAXYWOKFQRSHK-UHFFFAOYSA-N
Compound name
5-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3,5-dimethylphenyl]furan-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

19
Patents

406.1542 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.16148 202.2
[M+Na]+ 429.14342 211.8
[M-H]- 405.14692 206.0
[M+NH4]+ 424.18802 205.7
[M+K]+ 445.11736 203.3
[M+H-H2O]+ 389.15146 181.7
[M+HCOO]- 451.15240 212.5
[M+CH3COO]- 465.16805 205.6
[M+Na-2H]- 427.12887 200.1
[M]+ 406.15365 193.5
[M]- 406.15475 193.5
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