CID 11522441

1-tert-butyl-3-(2,5-dimethylbenzyl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine

Structural Information

Molecular Formula
C18H23N5
SMILES
CC1=CC(=C(C=C1)C)CC2=NN(C3=NC=NC(=C23)N)C(C)(C)C
InChI
InChI=1S/C18H23N5/c1-11-6-7-12(2)13(8-11)9-14-15-16(19)20-10-21-17(15)23(22-14)18(3,4)5/h6-8,10H,9H2,1-5H3,(H2,19,20,21)
InChIKey
QUPXEJURIFFVSX-UHFFFAOYSA-N
Compound name
1-tert-butyl-3-[(2,5-dimethylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

309.19534 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.20262 181.0
[M+Na]+ 332.18456 192.5
[M-H]- 308.18806 184.5
[M+NH4]+ 327.22916 193.8
[M+K]+ 348.15850 186.0
[M+H-H2O]+ 292.19260 171.4
[M+HCOO]- 354.19354 199.2
[M+CH3COO]- 368.20919 191.8
[M+Na-2H]- 330.17001 184.5
[M]+ 309.19479 184.1
[M]- 309.19589 184.1
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