CID 49767414

2-(4-(5-ethoxycarbonyl-2-methylthio-1,3-pyrimidinyl))piperazino-4-(1h-6-indazolyl)amino-6-methoxy-1,3,5-triazine

Structural Information

Molecular Formula
C23H28N10O3S
SMILES
CCOC(=O)C1=CN(C(N=C1)SC)N2CCN(CC2)C3=NC(=NC(=N3)NC4=CC5=C(C=C4)C=NN5)OC
InChI
InChI=1S/C23H28N10O3S/c1-4-36-19(34)16-12-24-23(37-3)33(14-16)32-9-7-31(8-10-32)21-27-20(28-22(29-21)35-2)26-17-6-5-15-13-25-30-18(15)11-17/h5-6,11-14,23H,4,7-10H2,1-3H3,(H,25,30)(H,26,27,28,29)
InChIKey
JDLVOKTYFYRPDQ-UHFFFAOYSA-N
Compound name
ethyl 1-[4-[4-(1H-indazol-6-ylamino)-6-methoxy-1,3,5-triazin-2-yl]piperazin-1-yl]-2-methylsulfanyl-2H-pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.20667 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.21395 220.2
[M+Na]+ 547.19589 227.6
[M-H]- 523.19939 222.0
[M+NH4]+ 542.24049 216.2
[M+K]+ 563.16983 218.2
[M+H-H2O]+ 507.20393 207.8
[M+HCOO]- 569.20487 223.1
[M+CH3COO]- 583.22052 223.6
[M+Na-2H]- 545.18134 219.2
[M]+ 524.20612 221.6
[M]- 524.20722 221.6
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.