CID 15955039

5-[[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-morpholino-benzonitrile

Structural Information

Molecular Formula
C24H23N7O
SMILES
CC1=CC(=C(C=C1)N2C3=NC=NC(=C3C=N2)NC4=CC(=C(C=C4)N5CCOCC5)C#N)C
InChI
InChI=1S/C24H23N7O/c1-16-3-5-21(17(2)11-16)31-24-20(14-28-31)23(26-15-27-24)29-19-4-6-22(18(12-19)13-25)30-7-9-32-10-8-30/h3-6,11-12,14-15H,7-10H2,1-2H3,(H,26,27,29)
InChIKey
QYHBNXNKKAFUOA-UHFFFAOYSA-N
Compound name
5-[[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-morpholin-4-ylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.1964 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.20368 201.6
[M+Na]+ 448.18562 211.2
[M-H]- 424.18912 204.9
[M+NH4]+ 443.23022 203.5
[M+K]+ 464.15956 201.1
[M+H-H2O]+ 408.19366 180.5
[M+HCOO]- 470.19460 211.6
[M+CH3COO]- 484.21025 206.7
[M+Na-2H]- 446.17107 201.9
[M]+ 425.19585 195.0
[M]- 425.19695 195.0
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.