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

7
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.