PubChemLite - Synthesis of compound 74 (C29H33ClN8O4)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C2=CC(=C(C=C2NC(=O)C=C)NC3=NC=C(C(=N3)NC4=CC=CC=C4C(=O)C(=O)N(C)C)Cl)OC

InChI

InChI=1S/C29H33ClN8O4/c1-6-25(39)32-21-15-22(24(42-5)16-23(21)38-13-11-37(4)12-14-38)34-29-31-17-19(30)27(35-29)33-20-10-8-7-9-18(20)26(40)28(41)36(2)3/h6-10,15-17H,1,11-14H2,2-5H3,(H,32,39)(H2,31,33,34,35)

InChIKey

VMFMUJZRXZXYAH-UHFFFAOYSA-N

Compound name

N-[5-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide

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]+	593.23858	240.5
[M+Na]+	615.22052	242.7
[M-H]-	591.22402	248.7
[M+NH4]+	610.26512	237.4
[M+K]+	631.19446	237.7
[M+H-H2O]+	575.22856	226.5
[M+HCOO]-	637.22950	251.0
[M+CH3COO]-	651.24515	272.7
[M+Na-2H]-	613.20597	238.1
[M]+	592.23075	242.1
[M]-	592.23185	242.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.23858

240.5

[M+Na]+

615.22052

242.7

[M-H]-

591.22402

248.7

[M+NH4]+

610.26512

237.4

[M+K]+

631.19446

237.7

[M+H-H2O]+

575.22856

226.5

[M+HCOO]-

637.22950

251.0

[M+CH3COO]-

651.24515

272.7

[M+Na-2H]-

613.20597

238.1

[M]+

592.23075

242.1

[M]-

592.23185

242.1

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

Synthesis of compound 74

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe