CID 138678712

Apg-2449

Structural Information

Molecular Formula
C33H42ClN5O4S
SMILES
CC1=CC(=C(C=C1C2=CCN(CC2)C3CCOCC3)OC(C)C)NC4=NC=C(C(=N4)NC5=CC=CC=C5S(=O)(=O)C(C)C)Cl
InChI
InChI=1S/C33H42ClN5O4S/c1-21(2)43-30-19-26(24-10-14-39(15-11-24)25-12-16-42-17-13-25)23(5)18-29(30)37-33-35-20-27(34)32(38-33)36-28-8-6-7-9-31(28)44(40,41)22(3)4/h6-10,18-22,25H,11-17H2,1-5H3,(H2,35,36,37,38)
InChIKey
YWPHBSHEGTZPNS-UHFFFAOYSA-N
Compound name
5-chloro-2-N-[5-methyl-4-[1-(oxan-4-yl)-3,6-dihydro-2H-pyridin-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

112
Patents

639.2646 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.27188 251.2
[M+Na]+ 662.25382 264.1
[M+NH4]+ 657.29842 255.2
[M+K]+ 678.22776 255.3
[M-H]- 638.25732 260.6
[M+Na-2H]- 660.23927 259.2
[M]+ 639.26405 256.4
[M]- 639.26515 256.4
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

patents stripe