CID 135390910

Tuspetinib

Structural Information

Molecular Formula
C29H33ClN6
SMILES
C[C@@H]1CN(C[C@@H](N1)C)CC2=CC(=CC(=C2)NC3=NC=C(C(=N3)C4=CNC5=C4C=CC(=C5)C)Cl)C6CC6
InChI
InChI=1S/C29H33ClN6/c1-17-4-7-24-25(12-31-27(24)8-17)28-26(30)13-32-29(35-28)34-23-10-20(9-22(11-23)21-5-6-21)16-36-14-18(2)33-19(3)15-36/h4,7-13,18-19,21,31,33H,5-6,14-16H2,1-3H3,(H,32,34,35)/t18-,19+
InChIKey
FZLSDZZNPXXBBB-KDURUIRLSA-N
Compound name
5-chloro-N-[3-cyclopropyl-5-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1998
Patents

500.2455 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.25278 225.7
[M+Na]+ 523.23472 244.4
[M+NH4]+ 518.27932 233.0
[M+K]+ 539.20866 236.7
[M-H]- 499.23822 240.3
[M+Na-2H]- 521.22017 236.3
[M]+ 500.24495 234.0
[M]- 500.24605 234.0
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

patents stripe