N-[4-[2-[4-[[2-(4-aminopiperazin-1-yl)ethyl-methylamino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide

C37H39FN8O3S — CID 56678992

About N-[4-[2-[4-[[2-(4-aminopiperazin-1-yl)ethyl-methylamino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide

N-[4-[2-[4-[[2-(4-aminopiperazin-1-yl)ethyl-methylamino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide (PubChem CID 56678992) has the molecular formula C37H39FN8O3S and a molecular weight of 694.84 g/mol. Its IUPAC name is N-[4-[2-[4-[[2-(4-aminopiperazin-1-yl)ethyl-methylamino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[4-[[2-(4-aminopiperazin-1-yl)ethyl-methylamino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide
• PubChem CID: 56678992
• Molecular Formula: C37H39FN8O3S
• Molecular Weight: 694.84 g/mol
• Exact Mass: 694.28
• IUPAC Name: N-[4-[2-[4-[[2-(4-aminopiperazin-1-yl)ethyl-methylamino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide
• SMILES: CN(CCN1CCN(N)CC1)Cc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)N5CCN(c6ccccc6)C5=O)cc4F)c3s2)cc1
• InChI: InChI=1S/C37H39FN8O3S/c1-42(15-16-43-17-19-44(39)20-18-43)25-26-7-9-27(10-8-26)34-24-31-35(50-34)33(13-14-40-31)49-32-12-11-28(23-30(32)38)41-36(47)46-22-21-45(37(46)48)29-5-3-2-4-6-29/h2-14,23-24H,15-22,25,39H2,1H3,(H,41,47)
• InChIKey: YMLAHNMDBQZXRZ-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 110.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.84
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[[2-(4-aminopiperazin-1-yl)ethyl-methylamino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide?

The IUPAC name of N-[4-[2-[4-[[2-(4-aminopiperazin-1-yl)ethyl-methylamino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide (CID 56678992) is N-[4-[2-[4-[[2-(4-aminopiperazin-1-yl)ethyl-methylamino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide.

What is the SMILES notation for N-[4-[2-[4-[[2-(4-aminopiperazin-1-yl)ethyl-methylamino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide?

The canonical SMILES for N-[4-[2-[4-[[2-(4-aminopiperazin-1-yl)ethyl-methylamino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide is CN(CCN1CCN(N)CC1)Cc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)N5CCN(c6ccccc6)C5=O)cc4F)c3s2)cc1.

What is the InChIKey of N-[4-[2-[4-[[2-(4-aminopiperazin-1-yl)ethyl-methylamino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide?

The InChIKey is YMLAHNMDBQZXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39FN8O3S/c1-42(15-16-43-17-19-44(39)20-18-43)25-26-7-9-27(10-8-26)34-24-31-35(50-34)33(13-14-40-31)49-32-12-11-28(23-30(32)38)41-36(47)46-22-21-45(37(46)48)29-5-3-2-4-6-29/h2-14,23-24H,15-22,25,39H2,1H3,(H,41,47).

What are the key properties of N-[4-[2-[4-[[2-(4-aminopiperazin-1-yl)ethyl-methylamino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide?

N-[4-[2-[4-[[2-(4-aminopiperazin-1-yl)ethyl-methylamino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide has a molecular weight of 694.84 g/mol, XLogP of 6.29, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[4-[[2-(4-aminopiperazin-1-yl)ethyl-methylamino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide is sourced from PubChem (CID 56678992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).