CID 156358323

Cdk7-in-21

Structural Information

Molecular Formula
C33H36FN9O2
SMILES
CC(C)C1=C2N=C(N=C(N2N=C1)NCC3=CC=CC=C3C4=NC=CC5=C4C=CC(=C5)NC(=O)C(=C)F)NC[C@H]6CCNC[C@@H]6O
InChI
InChI=1S/C33H36FN9O2/c1-19(2)27-17-39-43-30(27)41-32(37-16-23-10-12-35-18-28(23)44)42-33(43)38-15-22-6-4-5-7-25(22)29-26-9-8-24(40-31(45)20(3)34)14-21(26)11-13-36-29/h4-9,11,13-14,17,19,23,28,35,44H,3,10,12,15-16,18H2,1-2H3,(H,40,45)(H2,37,38,41,42)/t23-,28+/m1/s1
InChIKey
PDKSTEKFCWNJFC-LXFBAYGMSA-N
Compound name
2-fluoro-N-[1-[2-[[[2-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

609.2976 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.30488 238.9
[M+Na]+ 632.28682 241.2
[M-H]- 608.29032 242.1
[M+NH4]+ 627.33142 233.6
[M+K]+ 648.26076 231.4
[M+H-H2O]+ 592.29486 224.2
[M+HCOO]- 654.29580 245.0
[M+CH3COO]- 668.31145 239.9
[M+Na-2H]- 630.27227 238.3
[M]+ 609.29705 234.1
[M]- 609.29815 234.1
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.