CID 15955022

[1-(2,4-dimethyl-phenyl)-1h-pyrazolo[3,4-d]pyrimidin-4-yl]-(4-trifluoromethoxy-phenyl)-amine

Structural Information

Molecular Formula
C20H16F3N5O
SMILES
CC1=CC(=C(C=C1)N2C3=NC=NC(=C3C=N2)NC4=CC=C(C=C4)OC(F)(F)F)C
InChI
InChI=1S/C20H16F3N5O/c1-12-3-8-17(13(2)9-12)28-19-16(10-26-28)18(24-11-25-19)27-14-4-6-15(7-5-14)29-20(21,22)23/h3-11H,1-2H3,(H,24,25,27)
InChIKey
NFWDNAWWDGPOQM-UHFFFAOYSA-N
Compound name
1-(2,4-dimethylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

399.1307 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.13798 194.7
[M+Na]+ 422.11992 206.3
[M-H]- 398.12342 197.9
[M+NH4]+ 417.16452 203.0
[M+K]+ 438.09386 198.1
[M+H-H2O]+ 382.12796 180.6
[M+HCOO]- 444.12890 210.9
[M+CH3COO]- 458.14455 203.7
[M+Na-2H]- 420.10537 198.9
[M]+ 399.13015 195.2
[M]- 399.13125 195.2
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

patents stripe