CID 42627755

N~2~-1h-benzimidazol-5-yl-n~4~-(3-cyclopropyl-1h-pyrazol-5-yl)pyrimidine-2,4-diamine

Structural Information

Molecular Formula
C17H16N8
SMILES
C1CC1C2=CC(=NN2)NC3=NC(=NC=C3)NC4=CC5=C(C=C4)N=CN5
InChI
InChI=1S/C17H16N8/c1-2-10(1)13-8-16(25-24-13)22-15-5-6-18-17(23-15)21-11-3-4-12-14(7-11)20-9-19-12/h3-10H,1-2H2,(H,19,20)(H3,18,21,22,23,24,25)
InChIKey
WJNBSTLIALIIEW-UHFFFAOYSA-N
Compound name
2-N-(3H-benzimidazol-5-yl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

80
Patents

332.14978 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.157056 178.0
[M+Na]+ 355.138998 188.9
[M-H]- 331.142504 183.3
[M+NH4]+ 350.183603 181.8
[M+K]+ 371.112938 178.2
[M+H-H2O]+ 315.147040 168.0
[M+HCOO]- 377.147981 197.5
[M+CH3COO]- 391.163631 186.5
[M+Na-2H]- 353.124446 183.0
[M]+ 332.14923142 177.9
[M]- 332.15032858 177.9
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