CID 45111332

Chembl1235645

Structural Information

Molecular Formula
C18H17N7
SMILES
C1CC1C2=CC(=NN2)NC3=NC(=NC=C3)NC4=CC=C(C=C4)CC#N
InChI
InChI=1S/C18H17N7/c19-9-7-12-1-5-14(6-2-12)21-18-20-10-8-16(23-18)22-17-11-15(24-25-17)13-3-4-13/h1-2,5-6,8,10-11,13H,3-4,7H2,(H3,20,21,22,23,24,25)
InChIKey
YRRRHSNOXWKVDL-UHFFFAOYSA-N
Compound name
2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

19
Patents

331.15454 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.16182 175.6
[M+Na]+ 354.14376 189.1
[M-H]- 330.14726 180.6
[M+NH4]+ 349.18836 179.9
[M+K]+ 370.11770 176.9
[M+H-H2O]+ 314.15180 160.4
[M+HCOO]- 376.15274 194.1
[M+CH3COO]- 390.16839 183.8
[M+Na-2H]- 352.12921 180.5
[M]+ 331.15399 171.1
[M]- 331.15509 171.1
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