CID 46937081

1-{7-cyclohexyl-6-[4-(4-methylpiperazin-1-yl)benzyl]-7h-pyrrolo[2,3-d]pyrimidin-2-yl}methanamine

Structural Information

Molecular Formula
C25H34N6
SMILES
CN1CCN(CC1)C2=CC=C(C=C2)CC3=CC4=CN=C(N=C4N3C5CCCCC5)CN
InChI
InChI=1S/C25H34N6/c1-29-11-13-30(14-12-29)21-9-7-19(8-10-21)15-23-16-20-18-27-24(17-26)28-25(20)31(23)22-5-3-2-4-6-22/h7-10,16,18,22H,2-6,11-15,17,26H2,1H3
InChIKey
GCJSOJRPNOWSEH-UHFFFAOYSA-N
Compound name
[7-cyclohexyl-6-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

418.2845 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.29178 207.1
[M+Na]+ 441.27372 211.2
[M-H]- 417.27722 212.1
[M+NH4]+ 436.31832 211.7
[M+K]+ 457.24766 202.0
[M+H-H2O]+ 401.28176 192.3
[M+HCOO]- 463.28270 216.9
[M+CH3COO]- 477.29835 212.2
[M+Na-2H]- 439.25917 204.5
[M]+ 418.28395 199.7
[M]- 418.28505 199.7
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

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