CID 509048

5-pyrimidinecarboxylic acid, 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-1,4-dihydro-6-[[4-(2-pyrimidinyl)-1-piperazinyl]methyl]-, methyl ester, (4r)-

Structural Information

Molecular Formula
C26H23ClF3N7O2
SMILES
COC(=O)C1=C(NC(=N[C@H]1C2=C(C=C(C=C2)F)Cl)C3=C(C=C(C=N3)F)F)CN4CCN(CC4)C5=NC=CC=N5
InChI
InChI=1S/C26H23ClF3N7O2/c1-39-25(38)21-20(14-36-7-9-37(10-8-36)26-31-5-2-6-32-26)34-24(23-19(30)12-16(29)13-33-23)35-22(21)17-4-3-15(28)11-18(17)27/h2-6,11-13,22H,7-10,14H2,1H3,(H,34,35)/t22-/m0/s1
InChIKey
JXNIFGPZBLNCSC-QFIPXVFZSA-N
Compound name
methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoropyridin-2-yl)-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,4-dihydropyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

557.1554 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.16268 234.7
[M+Na]+ 580.14462 242.4
[M-H]- 556.14812 235.2
[M+NH4]+ 575.18922 228.5
[M+K]+ 596.11856 230.1
[M+H-H2O]+ 540.15266 214.9
[M+HCOO]- 602.15360 232.7
[M+CH3COO]- 616.16925 236.4
[M+Na-2H]- 578.13007 230.0
[M]+ 557.15485 229.5
[M]- 557.15595 229.5
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.