CID 510433

Chembl169748

Structural Information

Molecular Formula
C18H21N5O
SMILES
CC(C)(C)C1=CC=C(C=C1)CN2C=C(C3=C(N=CN=C32)N)C(=O)N
InChI
InChI=1S/C18H21N5O/c1-18(2,3)12-6-4-11(5-7-12)8-23-9-13(16(20)24)14-15(19)21-10-22-17(14)23/h4-7,9-10H,8H2,1-3H3,(H2,20,24)(H2,19,21,22)
InChIKey
IROXYZBUGFVZDM-UHFFFAOYSA-N
Compound name
4-amino-7-[(4-tert-butylphenyl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

323.17462 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.18190 180.4
[M+Na]+ 346.16384 189.8
[M-H]- 322.16734 184.6
[M+NH4]+ 341.20844 192.8
[M+K]+ 362.13778 184.1
[M+H-H2O]+ 306.17188 171.3
[M+HCOO]- 368.17282 199.9
[M+CH3COO]- 382.18847 214.8
[M+Na-2H]- 344.14929 183.7
[M]+ 323.17407 181.2
[M]- 323.17517 181.2
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