PubChemLite - N-(4-{[(3s)-3-(dimethylamino)pyrrolidin-1-yl]carbonyl}phenyl)-5-fluoro-4-[2-methyl-1-(1-methylethyl)-1h-imidazol-5-yl]pyrimidin-2-amine (C24H30FN7O)

Structural Information

Molecular Formula

SMILES

CC1=NC=C(N1C(C)C)C2=NC(=NC=C2F)NC3=CC=C(C=C3)C(=O)N4CC[C@@H](C4)N(C)C

InChI

InChI=1S/C24H30FN7O/c1-15(2)32-16(3)26-13-21(32)22-20(25)12-27-24(29-22)28-18-8-6-17(7-9-18)23(33)31-11-10-19(14-31)30(4)5/h6-9,12-13,15,19H,10-11,14H2,1-5H3,(H,27,28,29)/t19-/m0/s1

InChIKey

BACSZMCLZIDTIO-IBGZPJMESA-N

Compound name

[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone

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]+	452.25685	209.2
[M+Na]+	474.23879	214.8
[M-H]-	450.24229	217.0
[M+NH4]+	469.28339	214.8
[M+K]+	490.21273	209.4
[M+H-H2O]+	434.24683	195.9
[M+HCOO]-	496.24777	224.8
[M+CH3COO]-	510.26342	216.4
[M+Na-2H]-	472.22424	203.2
[M]+	451.24902	209.0
[M]-	451.25012	209.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.25685

209.2

[M+Na]+

474.23879

214.8

[M-H]-

450.24229

217.0

[M+NH4]+

469.28339

214.8

[M+K]+

490.21273

209.4

[M+H-H2O]+

434.24683

195.9

[M+HCOO]-

496.24777

224.8

[M+CH3COO]-

510.26342

216.4

[M+Na-2H]-

472.22424

203.2

[M]+

451.24902

209.0

[M]-

451.25012

209.0

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

N-(4-{[(3s)-3-(dimethylamino)pyrrolidin-1-yl]carbonyl}phenyl)-5-fluoro-4-[2-methyl-1-(1-methylethyl)-1h-imidazol-5-yl]pyrimidin-2-amine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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