CID 510423

Chembl171633

Structural Information

Molecular Formula
C18H19N5
SMILES
CC(C)(C)C1=CC=C(C=C1)CN2C=C(C3=C(N=CN=C32)N)C#N
InChI
InChI=1S/C18H19N5/c1-18(2,3)14-6-4-12(5-7-14)9-23-10-13(8-19)15-16(20)21-11-22-17(15)23/h4-7,10-11H,9H2,1-3H3,(H2,20,21,22)
InChIKey
LYNOBIQOYXYSRD-UHFFFAOYSA-N
Compound name
4-amino-7-[(4-tert-butylphenyl)methyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

305.16403 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.17131 180.2
[M+Na]+ 328.15325 191.7
[M-H]- 304.15675 182.1
[M+NH4]+ 323.19785 191.9
[M+K]+ 344.12719 184.1
[M+H-H2O]+ 288.16129 163.8
[M+HCOO]- 350.16223 195.7
[M+CH3COO]- 364.17788 188.9
[M+Na-2H]- 326.13870 183.2
[M]+ 305.16348 176.2
[M]- 305.16458 176.2
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