CID 16073773

2-benzothiazolamine, n-[4-[4-(cyclopentylamino)-7-(4-fluorophenyl)pyrazolo[1,5-a]-1,3,5-triazin-8-yl]-2-pyrimidinyl]-

Structural Information

Molecular Formula
C27H22FN9S
SMILES
C1CCC(C1)NC2=NC=NC3=C(C(=NN32)C4=CC=C(C=C4)F)C5=NC(=NC=C5)NC6=NC7=CC=CC=C7S6
InChI
InChI=1S/C27H22FN9S/c28-17-11-9-16(10-12-17)23-22(24-30-15-31-26(37(24)36-23)32-18-5-1-2-6-18)20-13-14-29-25(33-20)35-27-34-19-7-3-4-8-21(19)38-27/h3-4,7-15,18H,1-2,5-6H2,(H,30,31,32)(H,29,33,34,35)
InChIKey
WUJHHMISZYJBLQ-UHFFFAOYSA-N
Compound name
N-[4-[4-(cyclopentylamino)-7-(4-fluorophenyl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]pyrimidin-2-yl]-1,3-benzothiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

523.1703 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.17758 207.6
[M+Na]+ 546.15952 219.3
[M-H]- 522.16302 218.6
[M+NH4]+ 541.20412 211.9
[M+K]+ 562.13346 209.2
[M+H-H2O]+ 506.16756 196.3
[M+HCOO]- 568.16850 221.1
[M+CH3COO]- 582.18415 215.4
[M+Na-2H]- 544.14497 207.3
[M]+ 523.16975 210.9
[M]- 523.17085 210.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.