CID 445956

((2-bromo-4-methylphenyl){6-[(4-{[(2s)-3-(dimethylamino)-2-hydroxypropyl]oxy}phenyl)amino]pyrimidin-4-yl}amino)acetonitrile

Structural Information

Molecular Formula
C24H27BrN6O2
SMILES
CC1=CC(=C(C=C1)N(CC#N)C2=NC=NC(=C2)NC3=CC=C(C=C3)OC[C@H](CN(C)C)O)Br
InChI
InChI=1S/C24H27BrN6O2/c1-17-4-9-22(21(25)12-17)31(11-10-26)24-13-23(27-16-28-24)29-18-5-7-20(8-6-18)33-15-19(32)14-30(2)3/h4-9,12-13,16,19,32H,11,14-15H2,1-3H3,(H,27,28,29)/t19-/m0/s1
InChIKey
UUISESFNPSRBFN-IBGZPJMESA-N
Compound name
2-(2-bromo-N-[6-[4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]-4-methylanilino)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

510.13788 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.14516 213.7
[M+Na]+ 533.12710 216.5
[M+NH4]+ 528.17170 212.9
[M+K]+ 549.10104 212.3
[M-H]- 509.13060 211.2
[M+Na-2H]- 531.11255 215.4
[M]+ 510.13733 211.6
[M]- 510.13843 211.6
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.