CID 488864

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-[[2-(2-pyrimidinylamino)ethyl]amino]-

Structural Information

Molecular Formula
C34H40ClN13O5S
SMILES
CN1C=C(C=C1C(=O)NCCN2CCOCC2)NC(=O)C3=CC(=CN3C)NC(=O)C4=CC(=CN4C)NC(=O)C5=NSC(=C5Cl)NCCNC6=NC=CC=N6
InChI
InChI=1S/C34H40ClN13O5S/c1-45-18-21(15-24(45)29(49)36-9-10-48-11-13-53-14-12-48)41-30(50)25-16-22(19-46(25)2)42-31(51)26-17-23(20-47(26)3)43-32(52)28-27(35)33(54-44-28)37-7-8-40-34-38-5-4-6-39-34/h4-6,15-20,37H,7-14H2,1-3H3,(H,36,49)(H,41,50)(H,42,51)(H,43,52)(H,38,39,40)
InChIKey
XBRLDFYSFKLOAE-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-[2-(pyrimidin-2-ylamino)ethylamino]-1,2-thiazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

777.26843 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 778.27571 244.8
[M+Na]+ 800.25765 253.7
[M-H]- 776.26115 240.8
[M+NH4]+ 795.30225 248.2
[M+K]+ 816.23159 252.8
[M+H-H2O]+ 760.26569 225.8
[M+HCOO]- 822.26663 249.0
[M+CH3COO]- 836.28228 252.0
[M+Na-2H]- 798.24310 249.8
[M]+ 777.26788 279.9
[M]- 777.26898 279.9
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.