CID 58065603

2-(5-fluoro-1-(2-fluorobenzyl)-1h-pyrazolo[3,4-b]pyridin-3-yl)pyrimidine-4,5,6-triamine

Structural Information

Molecular Formula
C17H14F2N8
SMILES
C1=CC=C(C(=C1)CN2C3=C(C=C(C=N3)F)C(=N2)C4=NC(=C(C(=N4)N)N)N)F
InChI
InChI=1S/C17H14F2N8/c18-9-5-10-13(16-24-14(21)12(20)15(22)25-16)26-27(17(10)23-6-9)7-8-3-1-2-4-11(8)19/h1-6H,7,20H2,(H4,21,22,24,25)
InChIKey
DVTLORLSDKRODH-UHFFFAOYSA-N
Compound name
2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidine-4,5,6-triamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

108
Patents

368.13095 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.13823 186.6
[M+Na]+ 391.12017 199.7
[M-H]- 367.12367 189.7
[M+NH4]+ 386.16477 194.2
[M+K]+ 407.09411 190.0
[M+H-H2O]+ 351.12821 173.7
[M+HCOO]- 413.12915 205.5
[M+CH3COO]- 427.14480 195.8
[M+Na-2H]- 389.10562 189.6
[M]+ 368.13040 184.3
[M]- 368.13150 184.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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