CID 473744

2,4-diamino-5-[[3,5-dichloro-4-(1-pyrrolo)anilino]-methyl]thieno[2,3-d]pyrimidine

Structural Information

Molecular Formula
C17H14Cl2N6S
SMILES
C1=CN(C=C1)C2=C(C=C(C=C2Cl)NCC3=CSC4=NC(=NC(=C34)N)N)Cl
InChI
InChI=1S/C17H14Cl2N6S/c18-11-5-10(6-12(19)14(11)25-3-1-2-4-25)22-7-9-8-26-16-13(9)15(20)23-17(21)24-16/h1-6,8,22H,7H2,(H4,20,21,23,24)
InChIKey
BPVVMXFCMILQNZ-UHFFFAOYSA-N
Compound name
5-[(3,5-dichloro-4-pyrrol-1-ylanilino)methyl]thieno[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

404.03778 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.04506 190.5
[M+Na]+ 427.02700 203.6
[M-H]- 403.03050 198.2
[M+NH4]+ 422.07160 203.6
[M+K]+ 443.00094 194.6
[M+H-H2O]+ 387.03504 182.8
[M+HCOO]- 449.03598 201.3
[M+CH3COO]- 463.05163 200.9
[M+Na-2H]- 425.01245 189.9
[M]+ 404.03723 196.2
[M]- 404.03833 196.2
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

No patent data available for this compound.