CID 488724

4-[[4-[(2,6-dichlorophenyl)methyl]-6-[2-(3-methoxyphenyl)ethylamino]pyrimidin-2-yl]amino]benzonitrile

Structural Information

Molecular Formula
C27H23Cl2N5O
SMILES
COC1=CC=CC(=C1)CCNC2=NC(=NC(=C2)CC3=C(C=CC=C3Cl)Cl)NC4=CC=C(C=C4)C#N
InChI
InChI=1S/C27H23Cl2N5O/c1-35-22-5-2-4-18(14-22)12-13-31-26-16-21(15-23-24(28)6-3-7-25(23)29)33-27(34-26)32-20-10-8-19(17-30)9-11-20/h2-11,14,16H,12-13,15H2,1H3,(H2,31,32,33,34)
InChIKey
FXULTZTXDPQRFC-UHFFFAOYSA-N
Compound name
4-[[4-[(2,6-dichlorophenyl)methyl]-6-[2-(3-methoxyphenyl)ethylamino]pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

503.12796 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.13524 223.2
[M+Na]+ 526.11718 233.1
[M-H]- 502.12068 228.2
[M+NH4]+ 521.16178 226.4
[M+K]+ 542.09112 221.3
[M+H-H2O]+ 486.12522 204.4
[M+HCOO]- 548.12616 231.6
[M+CH3COO]- 562.14181 228.0
[M+Na-2H]- 524.10263 223.3
[M]+ 503.12741 222.0
[M]- 503.12851 222.0
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

No patent data available for this compound.