N'-[(4-fluorophenyl)methyl]-4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide

C36H41FN10 — CID 166344245

About N'-[(4-fluorophenyl)methyl]-4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide

N'-[(4-fluorophenyl)methyl]-4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide (PubChem CID 166344245) has the molecular formula C36H41FN10 and a molecular weight of 632.79 g/mol. Its IUPAC name is N'-[(4-fluorophenyl)methyl]-4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide.

Molecular Properties

• Compound Name: N'-[(4-fluorophenyl)methyl]-4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide
• PubChem CID: 166344245
• Molecular Formula: C36H41FN10
• Molecular Weight: 632.79 g/mol
• Exact Mass: 632.35
• IUPAC Name: N'-[(4-fluorophenyl)methyl]-4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide
• SMILES: Cc1nnc2c(N3CCN(/C(=N/Cc4ccc(F)cc4)NCc4ccccc4CN4CCN(c5ccccc5)CC4)CC3)nccn12
• InChI: InChI=1S/C36H41FN10/c1-28-41-42-35-34(38-15-16-47(28)35)45-21-23-46(24-22-45)36(39-25-29-11-13-32(37)14-12-29)40-26-30-7-5-6-8-31(30)27-43-17-19-44(20-18-43)33-9-3-2-4-10-33/h2-16H,17-27H2,1H3,(H,39,40)
• InChIKey: DZQGTAWUPQXGHD-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 80.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.79
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(4-fluorophenyl)methyl]-4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide?

The IUPAC name of N'-[(4-fluorophenyl)methyl]-4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide (CID 166344245) is N'-[(4-fluorophenyl)methyl]-4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide.

What is the SMILES notation for N'-[(4-fluorophenyl)methyl]-4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide?

The canonical SMILES for N'-[(4-fluorophenyl)methyl]-4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide is Cc1nnc2c(N3CCN(/C(=N/Cc4ccc(F)cc4)NCc4ccccc4CN4CCN(c5ccccc5)CC4)CC3)nccn12.

What is the InChIKey of N'-[(4-fluorophenyl)methyl]-4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide?

The InChIKey is DZQGTAWUPQXGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41FN10/c1-28-41-42-35-34(38-15-16-47(28)35)45-21-23-46(24-22-45)36(39-25-29-11-13-32(37)14-12-29)40-26-30-7-5-6-8-31(30)27-43-17-19-44(20-18-43)33-9-3-2-4-10-33/h2-16H,17-27H2,1H3,(H,39,40).

What are the key properties of N'-[(4-fluorophenyl)methyl]-4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide?

N'-[(4-fluorophenyl)methyl]-4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide has a molecular weight of 632.79 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(4-fluorophenyl)methyl]-4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 166344245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).