CID 493733

Chembl171941

Structural Information

Molecular Formula
C15H15N5O2
SMILES
COC1=CC=C(C=C1)CN2C=C(C3=C(N=CN=C32)N)C(=O)N
InChI
InChI=1S/C15H15N5O2/c1-22-10-4-2-9(3-5-10)6-20-7-11(14(17)21)12-13(16)18-8-19-15(12)20/h2-5,7-8H,6H2,1H3,(H2,17,21)(H2,16,18,19)
InChIKey
CCMOYSOSXLWXFL-UHFFFAOYSA-N
Compound name
4-amino-7-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

297.1226 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.12988 167.6
[M+Na]+ 320.11182 177.7
[M-H]- 296.11532 171.9
[M+NH4]+ 315.15642 180.8
[M+K]+ 336.08576 172.7
[M+H-H2O]+ 280.11986 158.0
[M+HCOO]- 342.12080 190.0
[M+CH3COO]- 356.13645 178.9
[M+Na-2H]- 318.09727 171.7
[M]+ 297.12205 169.4
[M]- 297.12315 169.4
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