PubChemLite - 3-[7-(cyclopentylamino)-4-[2-(cyclopentylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]benzonitrile (C28H29N7)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)NC2=CC=C(C3=CC(=NN23)C4=CC=CC(=C4)C#N)C5=NC(=NC=C5)NC6CCCC6

InChI

InChI=1S/C28H29N7/c29-18-19-6-5-7-20(16-19)25-17-26-23(12-13-27(35(26)34-25)31-21-8-1-2-9-21)24-14-15-30-28(33-24)32-22-10-3-4-11-22/h5-7,12-17,21-22,31H,1-4,8-11H2,(H,30,32,33)

InChIKey

DUAXYRGVMLKKCU-UHFFFAOYSA-N

Compound name

3-[7-(cyclopentylamino)-4-[2-(cyclopentylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]benzonitrile

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]+	464.25572	204.3
[M+Na]+	486.23766	211.2
[M-H]-	462.24116	211.4
[M+NH4]+	481.28226	210.0
[M+K]+	502.21160	199.1
[M+H-H2O]+	446.24570	184.5
[M+HCOO]-	508.24664	217.9
[M+CH3COO]-	522.26229	209.3
[M+Na-2H]-	484.22311	200.2
[M]+	463.24789	195.0
[M]-	463.24899	195.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.25572

204.3

[M+Na]+

486.23766

211.2

[M-H]-

462.24116

211.4

[M+NH4]+

481.28226

210.0

[M+K]+

502.21160

199.1

[M+H-H2O]+

446.24570

184.5

[M+HCOO]-

508.24664

217.9

[M+CH3COO]-

522.26229

209.3

[M+Na-2H]-

484.22311

200.2

[M]+

463.24789

195.0

[M]-

463.24899

195.0

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

3-[7-(cyclopentylamino)-4-[2-(cyclopentylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]benzonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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