5-[8-(4-piperazin-4-id-1-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one;prop-1-ene;rubidium(1+)

C26H27N8ORb — CID 143585611

About 5-[8-(4-piperazin-4-id-1-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one;prop-1-ene;rubidium(1+)

5-[8-(4-piperazin-4-id-1-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one;prop-1-ene;rubidium(1+) (PubChem CID 143585611) has the molecular formula C26H27N8ORb and a molecular weight of 553.03 g/mol. Its IUPAC name is 5-[8-(4-piperazin-4-id-1-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one;prop-1-ene;rubidium(1+).

Molecular Properties

• Compound Name: 5-[8-(4-piperazin-4-id-1-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one;prop-1-ene;rubidium(1+)
• PubChem CID: 143585611
• Molecular Formula: C26H27N8ORb
• Molecular Weight: 553.03 g/mol
• Exact Mass: 552.14
• IUPAC Name: 5-[8-(4-piperazin-4-id-1-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one;prop-1-ene;rubidium(1+)
• SMILES: C=CC.O=C1NCc2cc(-c3cnc(Nc4ccc(N5CC[N-]CC5)cc4)c4ncnn34)ccc21.[Rb+]
• InChI: InChI=1S/C23H21N8O.C3H6.Rb/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;1-3-2;/h1-6,11,13-14H,7-10,12H2,(H,25,29)(H,26,32);3H,1H2,2H3;/q-1;;+1
• InChIKey: UNRZYIRAHJFHAV-UHFFFAOYSA-N
• XLogP: 1.17
• TPSA: 101.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.03
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[8-(4-piperazin-4-id-1-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one;prop-1-ene;rubidium(1+) (CID 143585611) is 5-[8-(4-piperazin-4-id-1-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one;prop-1-ene;rubidium(1+).

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

The canonical SMILES for 5-[8-(4-piperazin-4-id-1-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one;prop-1-ene;rubidium(1+) is C=CC.O=C1NCc2cc(-c3cnc(Nc4ccc(N5CC[N-]CC5)cc4)c4ncnn34)ccc21.[Rb+].

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

The InChIKey is UNRZYIRAHJFHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N8O.C3H6.Rb/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;1-3-2;/h1-6,11,13-14H,7-10,12H2,(H,25,29)(H,26,32);3H,1H2,2H3;/q-1;;+1.

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

5-[8-(4-piperazin-4-id-1-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one;prop-1-ene;rubidium(1+) has a molecular weight of 553.03 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[8-(4-piperazin-4-id-1-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one;prop-1-ene;rubidium(1+) is sourced from PubChem (CID 143585611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).