CID 23624249

[4-({4-[(5-cyclopropyl-1h-pyrazol-3-yl)amino]-6-(methylamino)pyrimidin-2-yl}amino)phenyl]acetonitrile

Structural Information

Molecular Formula

SMILES

CNC1=CC(=NC(=N1)NC2=CC=C(C=C2)CC#N)NC3=NNC(=C3)C4CC4

InChI

InChI=1S/C19H20N8/c1-21-16-11-17(23-18-10-15(26-27-18)13-4-5-13)25-19(24-16)22-14-6-2-12(3-7-14)8-9-20/h2-3,6-7,10-11,13H,4-5,8H2,1H3,(H4,21,22,23,24,25,26,27)

InChIKey

MFMSRHREFZCFSN-UHFFFAOYSA-N

Compound name

2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)pyrimidin-2-yl]amino]phenyl]acetonitrile

Related CIDs

2D Structure

1
Annotation Hits: 0
References: 2
Patents: 360.1811 Da
Monoisotopic Mass: 3.1
XlogP (predicted)

Profile

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]+	361.18838	181.6
[M+Na]+	383.17032	194.5
[M-H]-	359.17382	186.8
[M+NH4]+	378.21492	184.9
[M+K]+	399.14426	182.4
[M+H-H2O]+	343.17836	166.6
[M+HCOO]-	405.17930	200.6
[M+CH3COO]-	419.19495	189.3
[M+Na-2H]-	381.15577	186.2
[M]+	360.18055	177.3
[M]-	360.18165	177.3

Literature stripe

Patent stripe