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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.