CID 6480872

2h-indol-2-one, 3-[[4-amino-5-[(4-chlorophenyl)methyl]-2-pyrimidinyl]amino]-5-fluoro-1,3-dihydro-1-[[4-(4-nitrophenyl)-1-piperazinyl]methyl]-

Structural Information

Molecular Formula
C30H28ClFN8O3
SMILES
C1CN(CCN1CN2C3=C(C=C(C=C3)F)C(C2=O)NC4=NC=C(C(=N4)N)CC5=CC=C(C=C5)Cl)C6=CC=C(C=C6)[N+](=O)[O-]
InChI
InChI=1S/C30H28ClFN8O3/c31-21-3-1-19(2-4-21)15-20-17-34-30(36-28(20)33)35-27-25-16-22(32)5-10-26(25)39(29(27)41)18-37-11-13-38(14-12-37)23-6-8-24(9-7-23)40(42)43/h1-10,16-17,27H,11-15,18H2,(H3,33,34,35,36)
InChIKey
KDIMOBABSFWVCL-UHFFFAOYSA-N
Compound name
3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-5-fluoro-1-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-3H-indol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

602.1957 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.20298 240.7
[M+Na]+ 625.18492 243.5
[M-H]- 601.18842 248.3
[M+NH4]+ 620.22952 236.8
[M+K]+ 641.15886 229.8
[M+H-H2O]+ 585.19296 228.0
[M+HCOO]- 647.19390 247.1
[M+CH3COO]- 661.20955 258.2
[M+Na-2H]- 623.17037 240.4
[M]+ 602.19515 235.3
[M]- 602.19625 235.3
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

No patent data available for this compound.