CID 488865

3-isothiazolecarboxamide, 4-chloro-n-[1-methyl-5-[[[1-methyl-5-[[[1-methyl-5-[[[2-(4-morpholinyl) ethyl]amino]carbonyl]-1h-pyrrol-3-yl]amino]carbonyl]-1h-pyrrol-3-yl]amino]carbonyl]-1h-pyrrol-3-yl]-5-[[3-(2-pyrimidinylamino)propyl]amino]-

Structural Information

Molecular Formula
C35H42ClN13O5S
SMILES
CN1C=C(C=C1C(=O)NCCN2CCOCC2)NC(=O)C3=CC(=CN3C)NC(=O)C4=CC(=CN4C)NC(=O)C5=NSC(=C5Cl)NCCCNC6=NC=CC=N6
InChI
InChI=1S/C35H42ClN13O5S/c1-46-19-22(16-25(46)30(50)37-10-11-49-12-14-54-15-13-49)42-31(51)26-17-23(20-47(26)2)43-32(52)27-18-24(21-48(27)3)44-33(53)29-28(36)34(55-45-29)38-6-4-7-39-35-40-8-5-9-41-35/h5,8-9,16-21,38H,4,6-7,10-15H2,1-3H3,(H,37,50)(H,42,51)(H,43,52)(H,44,53)(H,39,40,41)
InChIKey
QUONBMAENSOZGD-UHFFFAOYSA-N
Compound name
4-chloro-N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-5-[3-(pyrimidin-2-ylamino)propylamino]-1,2-thiazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

791.2841 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 792.29138 247.5
[M+Na]+ 814.27332 256.4
[M-H]- 790.27682 243.5
[M+NH4]+ 809.31792 250.9
[M+K]+ 830.24726 255.4
[M+H-H2O]+ 774.28136 228.4
[M+HCOO]- 836.28230 251.6
[M+CH3COO]- 850.29795 254.6
[M+Na-2H]- 812.25877 252.7
[M]+ 791.28355 282.7
[M]- 791.28465 282.7
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.