CID 11509753

Chembl4542411

Structural Information

Molecular Formula
C25H24N6
SMILES
CCC1=C(C=CC(=C1)CCC#N)N2CCC3=C(N=C(N=C32)NC4=CC=C(C=C4)C#N)C
InChI
InChI=1S/C25H24N6/c1-3-20-15-18(5-4-13-26)8-11-23(20)31-14-12-22-17(2)28-25(30-24(22)31)29-21-9-6-19(16-27)7-10-21/h6-11,15H,3-5,12,14H2,1-2H3,(H,28,29,30)
InChIKey
NVDPSBONGRTBCW-UHFFFAOYSA-N
Compound name
4-[[7-[4-(2-cyanoethyl)-2-ethylphenyl]-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

408.20624 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.21352 198.0
[M+Na]+ 431.19546 207.4
[M-H]- 407.19896 199.4
[M+NH4]+ 426.24006 202.8
[M+K]+ 447.16940 196.8
[M+H-H2O]+ 391.20350 177.9
[M+HCOO]- 453.20444 205.6
[M+CH3COO]- 467.22009 201.1
[M+Na-2H]- 429.18091 195.4
[M]+ 408.20569 189.2
[M]- 408.20679 189.2
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