CID 505759

Schembl6769723

Structural Information

Molecular Formula
C18H22N8OS
SMILES
CN1CCN(CC1)NC(=O)C2=CN=C(N=C2NC3=CC4=C(C=C3)NN=C4)SC
InChI
InChI=1S/C18H22N8OS/c1-25-5-7-26(8-6-25)24-17(27)14-11-19-18(28-2)22-16(14)21-13-3-4-15-12(9-13)10-20-23-15/h3-4,9-11H,5-8H2,1-2H3,(H,20,23)(H,24,27)(H,19,21,22)
InChIKey
MQKCMNMADNXDTF-UHFFFAOYSA-N
Compound name
4-(1H-indazol-5-ylamino)-N-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

398.16373 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.17101 190.1
[M+Na]+ 421.15295 197.9
[M-H]- 397.15645 192.4
[M+NH4]+ 416.19755 195.3
[M+K]+ 437.12689 189.7
[M+H-H2O]+ 381.16099 179.5
[M+HCOO]- 443.16193 199.7
[M+CH3COO]- 457.17758 197.0
[M+Na-2H]- 419.13840 192.2
[M]+ 398.16318 189.1
[M]- 398.16428 189.1
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.