CID 44275719

Chembl28387

Structural Information

Molecular Formula
C24H25ClN4O2
SMILES
COC1=CC=C(C=C1)CC2=CC(=NC(=N2)N)C3CCN(CC3)C(=O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C24H25ClN4O2/c1-31-21-8-2-16(3-9-21)14-20-15-22(28-24(26)27-20)17-10-12-29(13-11-17)23(30)18-4-6-19(25)7-5-18/h2-9,15,17H,10-14H2,1H3,(H2,26,27,28)
InChIKey
QICUEFNLRXFCQX-UHFFFAOYSA-N
Compound name
[4-[2-amino-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(4-chlorophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

436.1666 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.17388 207.4
[M+Na]+ 459.15582 213.0
[M-H]- 435.15932 214.5
[M+NH4]+ 454.20042 212.1
[M+K]+ 475.12976 205.1
[M+H-H2O]+ 419.16386 194.0
[M+HCOO]- 481.16480 217.5
[M+CH3COO]- 495.18045 213.9
[M+Na-2H]- 457.14127 206.4
[M]+ 436.16605 205.6
[M]- 436.16715 205.6
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.