7-(3-tert-butylbenzimidazol-5-yl)-2-(3-piperidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazine

C28H30N6 — CID 122608955

About 7-(3-tert-butylbenzimidazol-5-yl)-2-(3-piperidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazine

7-(3-tert-butylbenzimidazol-5-yl)-2-(3-piperidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazine (PubChem CID 122608955) has the molecular formula C28H30N6 and a molecular weight of 450.59 g/mol. Its IUPAC name is 7-(3-tert-butylbenzimidazol-5-yl)-2-(3-piperidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazine.

Molecular Properties

• Compound Name: 7-(3-tert-butylbenzimidazol-5-yl)-2-(3-piperidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazine
• PubChem CID: 122608955
• Molecular Formula: C28H30N6
• Molecular Weight: 450.59 g/mol
• Exact Mass: 450.25
• IUPAC Name: 7-(3-tert-butylbenzimidazol-5-yl)-2-(3-piperidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazine
• SMILES: CC(C)(C)n1cnc2ccc(-c3c[nH]c4ncc(-c5cccc(N6CCCCC6)c5)nc34)cc21
• InChI: InChI=1S/C28H30N6/c1-28(2,3)34-18-31-23-11-10-19(15-25(23)34)22-16-29-27-26(22)32-24(17-30-27)20-8-7-9-21(14-20)33-12-5-4-6-13-33/h7-11,14-18H,4-6,12-13H2,1-3H3,(H,29,30)
• InChIKey: XFDOYXDBZARKTA-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 62.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.59
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-(3-tert-butylbenzimidazol-5-yl)-2-(3-piperidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazine?

The IUPAC name of 7-(3-tert-butylbenzimidazol-5-yl)-2-(3-piperidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazine (CID 122608955) is 7-(3-tert-butylbenzimidazol-5-yl)-2-(3-piperidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazine.

What is the SMILES notation for 7-(3-tert-butylbenzimidazol-5-yl)-2-(3-piperidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazine?

The canonical SMILES for 7-(3-tert-butylbenzimidazol-5-yl)-2-(3-piperidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazine is CC(C)(C)n1cnc2ccc(-c3c[nH]c4ncc(-c5cccc(N6CCCCC6)c5)nc34)cc21.

What is the InChIKey of 7-(3-tert-butylbenzimidazol-5-yl)-2-(3-piperidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazine?

The InChIKey is XFDOYXDBZARKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6/c1-28(2,3)34-18-31-23-11-10-19(15-25(23)34)22-16-29-27-26(22)32-24(17-30-27)20-8-7-9-21(14-20)33-12-5-4-6-13-33/h7-11,14-18H,4-6,12-13H2,1-3H3,(H,29,30).

What are the key properties of 7-(3-tert-butylbenzimidazol-5-yl)-2-(3-piperidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazine?

7-(3-tert-butylbenzimidazol-5-yl)-2-(3-piperidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazine has a molecular weight of 450.59 g/mol, XLogP of 6.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-tert-butylbenzimidazol-5-yl)-2-(3-piperidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazine is sourced from PubChem (CID 122608955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).