CID 89601515

4-[(4~{s})-5-(5-chloranyl-2-oxidanylidene-1~{h}-pyridin-3-yl)-2-[2-(dimethylamino)-4-methoxy-pyrimidin-5-yl]-6-oxidanylidene-3-propan-2-yl-4~{h}-pyrrolo[3,4-c]pyrazol-4-yl]benzenecarbonitrile

Structural Information

Molecular Formula
C27H25ClN8O3
SMILES
CC(C)C1=C2[C@@H](N(C(=O)C2=NN1C3=CN=C(N=C3OC)N(C)C)C4=CC(=CNC4=O)Cl)C5=CC=C(C=C5)C#N
InChI
InChI=1S/C27H25ClN8O3/c1-14(2)22-20-21(33-36(22)19-13-31-27(34(3)4)32-25(19)39-5)26(38)35(18-10-17(28)12-30-24(18)37)23(20)16-8-6-15(11-29)7-9-16/h6-10,12-14,23H,1-5H3,(H,30,37)/t23-/m0/s1
InChIKey
VFMRTUQQYDQOGC-QHCPKHFHSA-N
Compound name
4-[(4S)-5-(5-chloro-2-oxo-1H-pyridin-3-yl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-4-yl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

544.1738 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.18108 226.3
[M+Na]+ 567.16302 240.5
[M+NH4]+ 562.20762 226.6
[M+K]+ 583.13696 234.6
[M-H]- 543.16652 223.2
[M+Na-2H]- 565.14847 228.9
[M]+ 544.17325 226.8
[M]- 544.17435 226.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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