CID 493732

Chembl169207

Structural Information

Molecular Formula
C15H15N5O
SMILES
CC1=CC=C(C=C1)CN2C=C(C3=C(N=CN=C32)N)C(=O)N
InChI
InChI=1S/C15H15N5O/c1-9-2-4-10(5-3-9)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
VHNGQCALSNIEHL-UHFFFAOYSA-N
Compound name
4-amino-7-[(4-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

281.12766 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.13494 165.0
[M+Na]+ 304.11688 175.4
[M-H]- 280.12038 169.4
[M+NH4]+ 299.16148 179.0
[M+K]+ 320.09082 169.7
[M+H-H2O]+ 264.12492 155.7
[M+HCOO]- 326.12586 187.3
[M+CH3COO]- 340.14151 176.6
[M+Na-2H]- 302.10233 169.1
[M]+ 281.12711 165.5
[M]- 281.12821 165.5
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.