PubChemLite - N-[3-({5-cyclopropyl-2-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyrimidin-4-yl}amino)propyl]cyclobutanecarboxamide dihydrochloride (C25H34N6O)

Structural Information

Molecular Formula

SMILES

CN1CCC2=C(C1)C=CC(=C2)NC3=NC=C(C(=N3)NCCCNC(=O)C4CCC4)C5CC5

InChI

InChI=1S/C25H34N6O/c1-31-13-10-19-14-21(9-8-20(19)16-31)29-25-28-15-22(17-6-7-17)23(30-25)26-11-3-12-27-24(32)18-4-2-5-18/h8-9,14-15,17-18H,2-7,10-13,16H2,1H3,(H,27,32)(H2,26,28,29,30)

InChIKey

KKISLZKMBSCLSS-UHFFFAOYSA-N

Compound name

N-[3-[[5-cyclopropyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	435.28670	207.7
[M+Na]+	457.26864	209.7
[M-H]-	433.27214	214.6
[M+NH4]+	452.31324	202.4
[M+K]+	473.24258	205.8
[M+H-H2O]+	417.27668	189.8
[M+HCOO]-	479.27762	222.4
[M+CH3COO]-	493.29327	212.0
[M+Na-2H]-	455.25409	208.4
[M]+	434.27887	213.5
[M]-	434.27997	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.28670

207.7

[M+Na]+

457.26864

209.7

[M-H]-

433.27214

214.6

[M+NH4]+

452.31324

202.4

[M+K]+

473.24258

205.8

[M+H-H2O]+

417.27668

189.8

[M+HCOO]-

479.27762

222.4

[M+CH3COO]-

493.29327

212.0

[M+Na-2H]-

455.25409

208.4

[M]+

434.27887

213.5

[M]-

434.27997

213.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

N-[3-({5-cyclopropyl-2-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyrimidin-4-yl}amino)propyl]cyclobutanecarboxamide dihydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe