CID 9822610

N~4~-(3-methyl-1h-indazol-6-yl)-n~2~-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

Structural Information

Molecular Formula
C21H22N6O3
SMILES
CC1=C2C=CC(=CC2=NN1)NC3=NC(=NC=C3)NC4=CC(=C(C(=C4)OC)OC)OC
InChI
InChI=1S/C21H22N6O3/c1-12-15-6-5-13(9-16(15)27-26-12)23-19-7-8-22-21(25-19)24-14-10-17(28-2)20(30-4)18(11-14)29-3/h5-11H,1-4H3,(H,26,27)(H2,22,23,24,25)
InChIKey
SQQAPOSROFWHIB-UHFFFAOYSA-N
Compound name
4-N-(3-methyl-2H-indazol-6-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

12
Patents

406.17532 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.18260 196.4
[M+Na]+ 429.16454 205.8
[M-H]- 405.16804 202.3
[M+NH4]+ 424.20914 203.4
[M+K]+ 445.13848 199.3
[M+H-H2O]+ 389.17258 184.5
[M+HCOO]- 451.17352 217.0
[M+CH3COO]- 465.18917 205.4
[M+Na-2H]- 427.14999 201.2
[M]+ 406.17477 201.5
[M]- 406.17587 201.5
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