5-[8-(4-piperazin-1-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one

C23H22N8O — CID 143585612

About 5-[8-(4-piperazin-1-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one

5-[8-(4-piperazin-1-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one (PubChem CID 143585612) has the molecular formula C23H22N8O and a molecular weight of 426.48 g/mol. Its IUPAC name is 5-[8-(4-piperazin-1-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

• Compound Name: 5-[8-(4-piperazin-1-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one
• PubChem CID: 143585612
• Molecular Formula: C23H22N8O
• Molecular Weight: 426.48 g/mol
• Exact Mass: 426.19
• IUPAC Name: 5-[8-(4-piperazin-1-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one
• SMILES: O=C1NCc2cc(-c3cnc(Nc4ccc(N5CCNCC5)cc4)c4ncnn34)ccc21
• InChI: InChI=1S/C23H22N8O/c32-23-19-6-1-15(11-16(19)12-26-23)20-13-25-21(22-27-14-28-31(20)22)29-17-2-4-18(5-3-17)30-9-7-24-8-10-30/h1-6,11,13-14,24H,7-10,12H2,(H,25,29)(H,26,32)
• InChIKey: JQVMPPRJXWASDK-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 99.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.48
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[8-(4-piperazin-1-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one?

The IUPAC name of 5-[8-(4-piperazin-1-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one (CID 143585612) is 5-[8-(4-piperazin-1-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one.

What is the SMILES notation for 5-[8-(4-piperazin-1-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one?

The canonical SMILES for 5-[8-(4-piperazin-1-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one is O=C1NCc2cc(-c3cnc(Nc4ccc(N5CCNCC5)cc4)c4ncnn34)ccc21.

What is the InChIKey of 5-[8-(4-piperazin-1-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one?

The InChIKey is JQVMPPRJXWASDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8O/c32-23-19-6-1-15(11-16(19)12-26-23)20-13-25-21(22-27-14-28-31(20)22)29-17-2-4-18(5-3-17)30-9-7-24-8-10-30/h1-6,11,13-14,24H,7-10,12H2,(H,25,29)(H,26,32).

What are the key properties of 5-[8-(4-piperazin-1-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one?

5-[8-(4-piperazin-1-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 426.48 g/mol, XLogP of 2.19, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[8-(4-piperazin-1-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 143585612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).