CID 16076197

Chembl239778

Structural Information

Molecular Formula
C23H22ClN5O
SMILES
CCC1=C(C(=NC=N1)NC(CC)C2=CC=C(C=C2)OC3=NC=NC4=CC=CC=C43)Cl
InChI
InChI=1S/C23H22ClN5O/c1-3-18(29-22-21(24)19(4-2)25-13-27-22)15-9-11-16(12-10-15)30-23-17-7-5-6-8-20(17)26-14-28-23/h5-14,18H,3-4H2,1-2H3,(H,25,27,29)
InChIKey
AABSPFOYFLJQCG-UHFFFAOYSA-N
Compound name
5-chloro-6-ethyl-N-[1-(4-quinazolin-4-yloxyphenyl)propyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

419.15128 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.15856 201.6
[M+Na]+ 442.14050 209.6
[M-H]- 418.14400 206.1
[M+NH4]+ 437.18510 207.2
[M+K]+ 458.11444 200.9
[M+H-H2O]+ 402.14854 188.1
[M+HCOO]- 464.14948 213.5
[M+CH3COO]- 478.16513 209.0
[M+Na-2H]- 440.12595 206.7
[M]+ 419.15073 205.3
[M]- 419.15183 205.3
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

No patent data available for this compound.