CID 3012726

N-[1-({[4-(2-aminopyrimidin-5-yl)phenyl]amino}carbonyl)cyclopentyl]-1-cyclohexyl-2-(3-furyl)-1h-benzimidazole-5-carboxamide

Structural Information

Molecular Formula
C34H35N7O3
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC4(CCCC4)C(=O)NC5=CC=C(C=C5)C6=CN=C(N=C6)N)N=C2C7=COC=C7
InChI
InChI=1S/C34H35N7O3/c35-33-36-19-25(20-37-33)22-8-11-26(12-9-22)38-32(43)34(15-4-5-16-34)40-31(42)23-10-13-29-28(18-23)39-30(24-14-17-44-21-24)41(29)27-6-2-1-3-7-27/h8-14,17-21,27H,1-7,15-16H2,(H,38,43)(H,40,42)(H2,35,36,37)
InChIKey
YGVPAYNZFCSDMR-UHFFFAOYSA-N
Compound name
N-[1-[[4-(2-aminopyrimidin-5-yl)phenyl]carbamoyl]cyclopentyl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

589.28015 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.28743 223.6
[M+Na]+ 612.26937 224.9
[M-H]- 588.27287 238.8
[M+NH4]+ 607.31397 225.2
[M+K]+ 628.24331 220.0
[M+H-H2O]+ 572.27741 211.0
[M+HCOO]- 634.27835 237.7
[M+CH3COO]- 648.29400 228.4
[M+Na-2H]- 610.25482 219.2
[M]+ 589.27960 219.2
[M]- 589.28070 219.2
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.