CID 4250009

1-(2,4-dimethylphenyl)-n-[2-(1h-indol-3-yl)ethyl]-1h-pyrazolo[3,4-d]pyrimidin-4-amine

Structural Information

Molecular Formula
C23H22N6
SMILES
CC1=CC(=C(C=C1)N2C3=NC=NC(=C3C=N2)NCCC4=CNC5=CC=CC=C54)C
InChI
InChI=1S/C23H22N6/c1-15-7-8-21(16(2)11-15)29-23-19(13-28-29)22(26-14-27-23)24-10-9-17-12-25-20-6-4-3-5-18(17)20/h3-8,11-14,25H,9-10H2,1-2H3,(H,24,26,27)
InChIKey
LFCQVOYKUIJFGR-UHFFFAOYSA-N
Compound name
1-(2,4-dimethylphenyl)-N-[2-(1H-indol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

382.19058 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.19786 192.6
[M+Na]+ 405.17980 204.0
[M-H]- 381.18330 198.5
[M+NH4]+ 400.22440 202.4
[M+K]+ 421.15374 194.3
[M+H-H2O]+ 365.18784 181.1
[M+HCOO]- 427.18878 211.6
[M+CH3COO]- 441.20443 202.1
[M+Na-2H]- 403.16525 196.2
[M]+ 382.19003 196.2
[M]- 382.19113 196.2
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