CID 509046

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

Structural Information

Molecular Formula
C26H22ClF4N7O2
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=C(C=N5)F
InChI
InChI=1S/C26H22ClF4N7O2/c1-40-25(39)21-20(13-37-4-6-38(7-5-37)26-33-11-16(30)12-34-26)35-24(23-19(31)9-15(29)10-32-23)36-22(21)17-3-2-14(28)8-18(17)27/h2-3,8-12,22H,4-7,13H2,1H3,(H,35,36)/t22-/m0/s1
InChIKey
TYPAXIDRBWIKPF-QFIPXVFZSA-N
Compound name
methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoropyridin-2-yl)-6-[[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-1,4-dihydropyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

575.14594 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 576.15322 239.0
[M+Na]+ 598.13516 247.6
[M-H]- 574.13866 238.6
[M+NH4]+ 593.17976 232.4
[M+K]+ 614.10910 234.9
[M+H-H2O]+ 558.14320 218.5
[M+HCOO]- 620.14414 235.9
[M+CH3COO]- 634.15979 240.3
[M+Na-2H]- 596.12061 232.8
[M]+ 575.14539 233.3
[M]- 575.14649 233.3
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.