3-cyclobutyl-9-[6-(4-methylpiperazin-1-yl)pyrazin-2-yl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole

C24H31N7 — CID 66680882

About 3-cyclobutyl-9-[6-(4-methylpiperazin-1-yl)pyrazin-2-yl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole

3-cyclobutyl-9-[6-(4-methylpiperazin-1-yl)pyrazin-2-yl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole (PubChem CID 66680882) has the molecular formula C24H31N7 and a molecular weight of 417.56 g/mol. Its IUPAC name is 3-cyclobutyl-9-[6-(4-methylpiperazin-1-yl)pyrazin-2-yl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole.

Molecular Properties

• Compound Name: 3-cyclobutyl-9-[6-(4-methylpiperazin-1-yl)pyrazin-2-yl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
• PubChem CID: 66680882
• Molecular Formula: C24H31N7
• Molecular Weight: 417.56 g/mol
• Exact Mass: 417.26
• IUPAC Name: 3-cyclobutyl-9-[6-(4-methylpiperazin-1-yl)pyrazin-2-yl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
• SMILES: CN1CCN(c2cncc(-c3ccc4nc5n(c4c3)CCN(C3CCC3)CC5)n2)CC1
• InChI: InChI=1S/C24H31N7/c1-28-9-11-30(12-10-28)24-17-25-16-21(27-24)18-5-6-20-22(15-18)31-14-13-29(19-3-2-4-19)8-7-23(31)26-20/h5-6,15-17,19H,2-4,7-14H2,1H3
• InChIKey: RTTIJJGLEQXZDQ-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 53.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.56
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-9-[6-(4-methylpiperazin-1-yl)pyrazin-2-yl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole?

The IUPAC name of 3-cyclobutyl-9-[6-(4-methylpiperazin-1-yl)pyrazin-2-yl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole (CID 66680882) is 3-cyclobutyl-9-[6-(4-methylpiperazin-1-yl)pyrazin-2-yl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole.

What is the SMILES notation for 3-cyclobutyl-9-[6-(4-methylpiperazin-1-yl)pyrazin-2-yl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole?

The canonical SMILES for 3-cyclobutyl-9-[6-(4-methylpiperazin-1-yl)pyrazin-2-yl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole is CN1CCN(c2cncc(-c3ccc4nc5n(c4c3)CCN(C3CCC3)CC5)n2)CC1.

What is the InChIKey of 3-cyclobutyl-9-[6-(4-methylpiperazin-1-yl)pyrazin-2-yl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole?

The InChIKey is RTTIJJGLEQXZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7/c1-28-9-11-30(12-10-28)24-17-25-16-21(27-24)18-5-6-20-22(15-18)31-14-13-29(19-3-2-4-19)8-7-23(31)26-20/h5-6,15-17,19H,2-4,7-14H2,1H3.

What are the key properties of 3-cyclobutyl-9-[6-(4-methylpiperazin-1-yl)pyrazin-2-yl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole?

3-cyclobutyl-9-[6-(4-methylpiperazin-1-yl)pyrazin-2-yl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole has a molecular weight of 417.56 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclobutyl-9-[6-(4-methylpiperazin-1-yl)pyrazin-2-yl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole is sourced from PubChem (CID 66680882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).