3-N-[3-[(Z)-1-(3-aminophenyl)-1-ethyliminobut-2-en-2-yl]imidazo[1,2-a]pyrazin-8-yl]-1-N-ethylbenzene-1,3-diamine

C26H29N7 — CID 143756340

About 3-N-[3-[(Z)-1-(3-aminophenyl)-1-ethyliminobut-2-en-2-yl]imidazo[1,2-a]pyrazin-8-yl]-1-N-ethylbenzene-1,3-diamine

3-N-[3-[(Z)-1-(3-aminophenyl)-1-ethyliminobut-2-en-2-yl]imidazo[1,2-a]pyrazin-8-yl]-1-N-ethylbenzene-1,3-diamine (PubChem CID 143756340) has the molecular formula C26H29N7 and a molecular weight of 439.57 g/mol. Its IUPAC name is 3-N-[3-[(Z)-1-(3-aminophenyl)-1-ethyliminobut-2-en-2-yl]imidazo[1,2-a]pyrazin-8-yl]-1-N-ethylbenzene-1,3-diamine.

Molecular Properties

• Compound Name: 3-N-[3-[(Z)-1-(3-aminophenyl)-1-ethyliminobut-2-en-2-yl]imidazo[1,2-a]pyrazin-8-yl]-1-N-ethylbenzene-1,3-diamine
• PubChem CID: 143756340
• Molecular Formula: C26H29N7
• Molecular Weight: 439.57 g/mol
• Exact Mass: 439.25
• IUPAC Name: 3-N-[3-[(Z)-1-(3-aminophenyl)-1-ethyliminobut-2-en-2-yl]imidazo[1,2-a]pyrazin-8-yl]-1-N-ethylbenzene-1,3-diamine
• SMILES: C/C=C(C(=N\CC)\c1cccc(N)c1)/c1cnc2c(Nc3cccc(NCC)c3)nccn12
• InChI: InChI=1S/C26H29N7/c1-4-22(24(29-6-3)18-9-7-10-19(27)15-18)23-17-31-26-25(30-13-14-33(23)26)32-21-12-8-11-20(16-21)28-5-2/h4,7-17,28H,5-6,27H2,1-3H3,(H,30,32)/b22-4-,29-24+
• InChIKey: XTTZZWCMBZIIHG-FDHANXGQSA-N
• XLogP: 5.40
• TPSA: 92.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.57
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-N-[3-[(Z)-1-(3-aminophenyl)-1-ethyliminobut-2-en-2-yl]imidazo[1,2-a]pyrazin-8-yl]-1-N-ethylbenzene-1,3-diamine?

The IUPAC name of 3-N-[3-[(Z)-1-(3-aminophenyl)-1-ethyliminobut-2-en-2-yl]imidazo[1,2-a]pyrazin-8-yl]-1-N-ethylbenzene-1,3-diamine (CID 143756340) is 3-N-[3-[(Z)-1-(3-aminophenyl)-1-ethyliminobut-2-en-2-yl]imidazo[1,2-a]pyrazin-8-yl]-1-N-ethylbenzene-1,3-diamine.

What is the SMILES notation for 3-N-[3-[(Z)-1-(3-aminophenyl)-1-ethyliminobut-2-en-2-yl]imidazo[1,2-a]pyrazin-8-yl]-1-N-ethylbenzene-1,3-diamine?

The canonical SMILES for 3-N-[3-[(Z)-1-(3-aminophenyl)-1-ethyliminobut-2-en-2-yl]imidazo[1,2-a]pyrazin-8-yl]-1-N-ethylbenzene-1,3-diamine is C/C=C(C(=N\CC)\c1cccc(N)c1)/c1cnc2c(Nc3cccc(NCC)c3)nccn12.

What is the InChIKey of 3-N-[3-[(Z)-1-(3-aminophenyl)-1-ethyliminobut-2-en-2-yl]imidazo[1,2-a]pyrazin-8-yl]-1-N-ethylbenzene-1,3-diamine?

The InChIKey is XTTZZWCMBZIIHG-FDHANXGQSA-N. The full InChI is InChI=1S/C26H29N7/c1-4-22(24(29-6-3)18-9-7-10-19(27)15-18)23-17-31-26-25(30-13-14-33(23)26)32-21-12-8-11-20(16-21)28-5-2/h4,7-17,28H,5-6,27H2,1-3H3,(H,30,32)/b22-4-,29-24+.

What are the key properties of 3-N-[3-[(Z)-1-(3-aminophenyl)-1-ethyliminobut-2-en-2-yl]imidazo[1,2-a]pyrazin-8-yl]-1-N-ethylbenzene-1,3-diamine?

3-N-[3-[(Z)-1-(3-aminophenyl)-1-ethyliminobut-2-en-2-yl]imidazo[1,2-a]pyrazin-8-yl]-1-N-ethylbenzene-1,3-diamine has a molecular weight of 439.57 g/mol, XLogP of 5.40, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[3-[(Z)-1-(3-aminophenyl)-1-ethyliminobut-2-en-2-yl]imidazo[1,2-a]pyrazin-8-yl]-1-N-ethylbenzene-1,3-diamine is sourced from PubChem (CID 143756340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).