CID 3071372

1-(2,4-bis-allylaminopyrimidin-6-yl)-4-(benzothien-5-ylmethyl)piperazine fumarate

Structural Information

Molecular Formula
C23H28N6S
SMILES
C=CCNC1=CC(=NC(=N1)NCC=C)N2CCN(CC2)CC3=CC4=C(C=C3)SC=C4
InChI
InChI=1S/C23H28N6S/c1-3-8-24-21-16-22(27-23(26-21)25-9-4-2)29-12-10-28(11-13-29)17-18-5-6-20-19(15-18)7-14-30-20/h3-7,14-16H,1-2,8-13,17H2,(H2,24,25,26,27)
InChIKey
CUKMJHBIGRRBTQ-UHFFFAOYSA-N
Compound name
6-[4-(1-benzothiophen-5-ylmethyl)piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

420.20963 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.21691 200.2
[M+Na]+ 443.19885 213.0
[M+NH4]+ 438.24345 206.8
[M+K]+ 459.17279 203.6
[M-H]- 419.20235 205.7
[M+Na-2H]- 441.18430 207.6
[M]+ 420.20908 203.9
[M]- 420.21018 203.9
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

patents stripe