CID 5494449

Tozasertib

Structural Information

Molecular Formula
C23H28N8OS
SMILES
CC1=CC(=NN1)NC2=CC(=NC(=N2)SC3=CC=C(C=C3)NC(=O)C4CC4)N5CCN(CC5)C
InChI
InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
InChIKey
GCIKSSRWRFVXBI-UHFFFAOYSA-N
Compound name
N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

239
References

3883
Patents

464.2107 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.21798 211.3
[M+Na]+ 487.19992 218.3
[M-H]- 463.20342 217.8
[M+NH4]+ 482.24452 208.4
[M+K]+ 503.17386 207.6
[M+H-H2O]+ 447.20796 200.7
[M+HCOO]- 509.20890 220.8
[M+CH3COO]- 523.22455 216.0
[M+Na-2H]- 485.18537 208.6
[M]+ 464.21015 210.2
[M]- 464.21125 210.2
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.