CID 42627755

Apy29

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
1
Annotation Hits

5
References

69
Patents

332.14978 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.15706 177.0
[M+Na]+ 355.13900 192.2
[M+NH4]+ 350.18360 183.6
[M+K]+ 371.11294 190.2
[M-H]- 331.14250 188.2
[M+Na-2H]- 353.12445 188.7
[M]+ 332.14923 183.3
[M]- 332.15033 183.3
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

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