tert-butyl 4-[[1-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]-2-fluorophenyl]piperidin-4-yl]methyl]piperazine-1-carboxylate

C36H49FN8O3 — CID 168968757

About tert-butyl 4-[[1-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]-2-fluorophenyl]piperidin-4-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[1-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]-2-fluorophenyl]piperidin-4-yl]methyl]piperazine-1-carboxylate (PubChem CID 168968757) has the molecular formula C36H49FN8O3 and a molecular weight of 660.84 g/mol. Its IUPAC name is tert-butyl 4-[[1-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]-2-fluorophenyl]piperidin-4-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[1-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]-2-fluorophenyl]piperidin-4-yl]methyl]piperazine-1-carboxylate
• PubChem CID: 168968757
• Molecular Formula: C36H49FN8O3
• Molecular Weight: 660.84 g/mol
• Exact Mass: 660.39
• IUPAC Name: tert-butyl 4-[[1-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]-2-fluorophenyl]piperidin-4-yl]methyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(CC2CCN(c3ccc(CN4CCN(c5cc(-c6ccccc6O)nnc5N)CC4)cc3F)CC2)CC1
• InChI: InChI=1S/C36H49FN8O3/c1-36(2,3)48-35(47)45-20-16-41(17-21-45)24-26-10-12-43(13-11-26)31-9-8-27(22-29(31)37)25-42-14-18-44(19-15-42)32-23-30(39-40-34(32)38)28-6-4-5-7-33(28)46/h4-9,22-23,26,46H,10-21,24-25H2,1-3H3,(H2,38,40)
• InChIKey: NTFANOLKEZJQHU-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 114.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.84
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]-2-fluorophenyl]piperidin-4-yl]methyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[1-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]-2-fluorophenyl]piperidin-4-yl]methyl]piperazine-1-carboxylate (CID 168968757) is tert-butyl 4-[[1-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]-2-fluorophenyl]piperidin-4-yl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[1-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]-2-fluorophenyl]piperidin-4-yl]methyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[1-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]-2-fluorophenyl]piperidin-4-yl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC2CCN(c3ccc(CN4CCN(c5cc(-c6ccccc6O)nnc5N)CC4)cc3F)CC2)CC1.

What is the InChIKey of tert-butyl 4-[[1-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]-2-fluorophenyl]piperidin-4-yl]methyl]piperazine-1-carboxylate?

The InChIKey is NTFANOLKEZJQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49FN8O3/c1-36(2,3)48-35(47)45-20-16-41(17-21-45)24-26-10-12-43(13-11-26)31-9-8-27(22-29(31)37)25-42-14-18-44(19-15-42)32-23-30(39-40-34(32)38)28-6-4-5-7-33(28)46/h4-9,22-23,26,46H,10-21,24-25H2,1-3H3,(H2,38,40).

What are the key properties of tert-butyl 4-[[1-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]-2-fluorophenyl]piperidin-4-yl]methyl]piperazine-1-carboxylate?

tert-butyl 4-[[1-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]-2-fluorophenyl]piperidin-4-yl]methyl]piperazine-1-carboxylate has a molecular weight of 660.84 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[1-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]-2-fluorophenyl]piperidin-4-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 168968757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).