CID 172442557

Chembl5394971

Structural Information

Molecular Formula
C46H46F2N12O4
SMILES
CC1=CC(=NN1)NC2=C3C=NN(C3=NC(=N2)NCC4=C(C=C(C=C4)F)F)C5CCN(CC5)CC6=CC=C(C=C6)C7CCN(CC7)C8=CC9=C(C=C8)C(=O)N(C9=O)C1CCC(=O)NC1=O
InChI
InChI=1S/C46H46F2N12O4/c1-26-20-39(56-55-26)51-41-36-24-50-60(42(36)54-46(53-41)49-23-30-6-7-31(47)21-37(30)48)32-14-16-57(17-15-32)25-27-2-4-28(5-3-27)29-12-18-58(19-13-29)33-8-9-34-35(22-33)45(64)59(44(34)63)38-10-11-40(61)52-43(38)62/h2-9,20-22,24,29,32,38H,10-19,23,25H2,1H3,(H,52,61,62)(H3,49,51,53,54,55,56)
InChIKey
MWEWDRFFUVBLJZ-UHFFFAOYSA-N
Compound name
5-[4-[4-[[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]phenyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

868.3733 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 869.38058 238.0
[M+Na]+ 891.36252 247.5
[M-H]- 867.36602 227.2
[M+NH4]+ 886.40712 238.6
[M+K]+ 907.33646 237.6
[M+H-H2O]+ 851.37056 217.3
[M+HCOO]- 913.37150 240.1
[M+CH3COO]- 927.38715 243.5
[M+Na-2H]- 889.34797 233.7
[M]+ 868.37275 259.6
[M]- 868.37385 259.6
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.