CID 457763

Chembl23960

Structural Information

Molecular Formula
C19H17N5O
SMILES
C1=CC=C(C=C1)C2=CC=CC=C2NCC3=COC4=NC(=NC(=C34)N)N
InChI
InChI=1S/C19H17N5O/c20-17-16-13(11-25-18(16)24-19(21)23-17)10-22-15-9-5-4-8-14(15)12-6-2-1-3-7-12/h1-9,11,22H,10H2,(H4,20,21,23,24)
InChIKey
PAKCUGXRBKIEAD-UHFFFAOYSA-N
Compound name
5-[(2-phenylanilino)methyl]furo[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

6
Patents

331.1433 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.15058 176.0
[M+Na]+ 354.13252 185.3
[M-H]- 330.13602 185.1
[M+NH4]+ 349.17712 187.2
[M+K]+ 370.10646 179.3
[M+H-H2O]+ 314.14056 165.7
[M+HCOO]- 376.14150 200.4
[M+CH3COO]- 390.15715 187.1
[M+Na-2H]- 352.11797 182.7
[M]+ 331.14275 176.2
[M]- 331.14385 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