2-[2-(3,5-dimethoxyphenyl)ethenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine

C₂₇H₂₉N₅O₂ — CID 123868226

About 2-[2-(3,5-dimethoxyphenyl)ethenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine

2-[2-(3,5-dimethoxyphenyl)ethenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine (PubChem CID 123868226) has the molecular formula C₂₇H₂₉N₅O₂ and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-[2-(3,5-dimethoxyphenyl)ethenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine.

Molecular Properties

• Compound Name: 2-[2-(3,5-dimethoxyphenyl)ethenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine
• PubChem CID: 123868226
• Molecular Formula: C₂₇H₂₉N₅O₂
• Molecular Weight: 455.56 g/mol
• Exact Mass: 455.23
• IUPAC Name: 2-[2-(3,5-dimethoxyphenyl)ethenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine
• SMILES: COc1cc(C=Cc2cnc3[nH]c(-c4ccc(N5CCN(C)CC5)cc4)cc3n2)cc(OC)c1
• InChI: InChI=1S/C27H29N5O2/c1-31-10-12-32(13-11-31)22-8-5-20(6-9-22)25-17-26-27(30-25)28-18-21(29-26)7-4-19-14-23(33-2)16-24(15-19)34-3/h4-9,14-18H,10-13H2,1-3H3,(H,28,30)
• InChIKey: MDJLUQAYLCYFRQ-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 66.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.56
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethoxyphenyl)ethenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine?

The IUPAC name of 2-[2-(3,5-dimethoxyphenyl)ethenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine (CID 123868226) is 2-[2-(3,5-dimethoxyphenyl)ethenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine.

What is the SMILES notation for 2-[2-(3,5-dimethoxyphenyl)ethenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine?

The canonical SMILES for 2-[2-(3,5-dimethoxyphenyl)ethenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine is COc1cc(C=Cc2cnc3[nH]c(-c4ccc(N5CCN(C)CC5)cc4)cc3n2)cc(OC)c1.

What is the InChIKey of 2-[2-(3,5-dimethoxyphenyl)ethenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine?

The InChIKey is MDJLUQAYLCYFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-31-10-12-32(13-11-31)22-8-5-20(6-9-22)25-17-26-27(30-25)28-18-21(29-26)7-4-19-14-23(33-2)16-24(15-19)34-3/h4-9,14-18H,10-13H2,1-3H3,(H,28,30).

What are the key properties of 2-[2-(3,5-dimethoxyphenyl)ethenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine?

2-[2-(3,5-dimethoxyphenyl)ethenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine has a molecular weight of 455.56 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,5-dimethoxyphenyl)ethenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine is sourced from PubChem (CID 123868226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123868226 — identifiers, structure, computed properties (public domain)

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