CID 16040294

[4-({4-[(5-cyclopropyl-1h-pyrazol-3-yl)amino]quinazolin-2-yl}amino)phenyl]acetonitrile

Structural Information

Molecular Formula
C22H19N7
SMILES
C1CC1C2=CC(=NN2)NC3=NC(=NC4=CC=CC=C43)NC5=CC=C(C=C5)CC#N
InChI
InChI=1S/C22H19N7/c23-12-11-14-5-9-16(10-6-14)24-22-25-18-4-2-1-3-17(18)21(27-22)26-20-13-19(28-29-20)15-7-8-15/h1-6,9-10,13,15H,7-8,11H2,(H3,24,25,26,27,28,29)
InChIKey
NVMCVWOODOWOLT-UHFFFAOYSA-N
Compound name
2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

84
Patents

381.1702 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.17748 190.2
[M+Na]+ 404.15942 205.2
[M-H]- 380.16292 195.7
[M+NH4]+ 399.20402 193.7
[M+K]+ 420.13336 190.6
[M+H-H2O]+ 364.16746 175.2
[M+HCOO]- 426.16840 208.2
[M+CH3COO]- 440.18405 197.9
[M+Na-2H]- 402.14487 195.7
[M]+ 381.16965 187.2
[M]- 381.17075 187.2
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