CID 44462758

Prt062607

Structural Information

Molecular Formula
C19H23N9O
SMILES
C1CC[C@H]([C@H](C1)N)NC2=NC=C(C(=N2)NC3=CC(=CC=C3)N4N=CC=N4)C(=O)N
InChI
InChI=1S/C19H23N9O/c20-15-6-1-2-7-16(15)26-19-22-11-14(17(21)29)18(27-19)25-12-4-3-5-13(10-12)28-23-8-9-24-28/h3-5,8-11,15-16H,1-2,6-7,20H2,(H2,21,29)(H2,22,25,26,27)/t15-,16+/m0/s1
InChIKey
TXGKRVFSSHPBAJ-JKSUJKDBSA-N
Compound name
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

23
References

2044
Patents

393.20255 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.20983 189.6
[M+Na]+ 416.19177 199.3
[M+NH4]+ 411.23637 193.6
[M+K]+ 432.16571 196.7
[M-H]- 392.19527 195.4
[M+Na-2H]- 414.17722 197.7
[M]+ 393.20200 191.9
[M]- 393.20310 191.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe