N-(2-tert-butylsulfanylprop-2-enyl)-N-methyl-4-[4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinolin-7-yl]oxybut-2-yn-1-amine

C33H34N6O2S — CID 126514017

About N-(2-tert-butylsulfanylprop-2-enyl)-N-methyl-4-[4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinolin-7-yl]oxybut-2-yn-1-amine

N-(2-tert-butylsulfanylprop-2-enyl)-N-methyl-4-[4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinolin-7-yl]oxybut-2-yn-1-amine (PubChem CID 126514017) has the molecular formula C33H34N6O2S and a molecular weight of 578.74 g/mol. Its IUPAC name is N-(2-tert-butylsulfanylprop-2-enyl)-N-methyl-4-[4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinolin-7-yl]oxybut-2-yn-1-amine.

Molecular Properties

• Compound Name: N-(2-tert-butylsulfanylprop-2-enyl)-N-methyl-4-[4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinolin-7-yl]oxybut-2-yn-1-amine
• PubChem CID: 126514017
• Molecular Formula: C33H34N6O2S
• Molecular Weight: 578.74 g/mol
• Exact Mass: 578.25
• IUPAC Name: N-(2-tert-butylsulfanylprop-2-enyl)-N-methyl-4-[4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinolin-7-yl]oxybut-2-yn-1-amine
• SMILES: C=C(CN(C)CC#CCOc1ccc2c(OCc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1)SC(C)(C)C
• InChI: InChI=1S/C33H34N6O2S/c1-24(42-33(2,3)4)22-38(5)19-9-10-20-40-26-13-14-27-29(21-26)34-18-17-30(27)41-23-32-36-35-31-16-15-28(37-39(31)32)25-11-7-6-8-12-25/h6-8,11-18,21H,1,19-20,22-23H2,2-5H3
• InChIKey: IQXBJWDQCQGULV-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 77.67 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.74
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfanylprop-2-enyl)-N-methyl-4-[4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinolin-7-yl]oxybut-2-yn-1-amine?

The IUPAC name of N-(2-tert-butylsulfanylprop-2-enyl)-N-methyl-4-[4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinolin-7-yl]oxybut-2-yn-1-amine (CID 126514017) is N-(2-tert-butylsulfanylprop-2-enyl)-N-methyl-4-[4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinolin-7-yl]oxybut-2-yn-1-amine.

What is the SMILES notation for N-(2-tert-butylsulfanylprop-2-enyl)-N-methyl-4-[4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinolin-7-yl]oxybut-2-yn-1-amine?

The canonical SMILES for N-(2-tert-butylsulfanylprop-2-enyl)-N-methyl-4-[4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinolin-7-yl]oxybut-2-yn-1-amine is C=C(CN(C)CC#CCOc1ccc2c(OCc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1)SC(C)(C)C.

What is the InChIKey of N-(2-tert-butylsulfanylprop-2-enyl)-N-methyl-4-[4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinolin-7-yl]oxybut-2-yn-1-amine?

The InChIKey is IQXBJWDQCQGULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O2S/c1-24(42-33(2,3)4)22-38(5)19-9-10-20-40-26-13-14-27-29(21-26)34-18-17-30(27)41-23-32-36-35-31-16-15-28(37-39(31)32)25-11-7-6-8-12-25/h6-8,11-18,21H,1,19-20,22-23H2,2-5H3.

What are the key properties of N-(2-tert-butylsulfanylprop-2-enyl)-N-methyl-4-[4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinolin-7-yl]oxybut-2-yn-1-amine?

N-(2-tert-butylsulfanylprop-2-enyl)-N-methyl-4-[4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinolin-7-yl]oxybut-2-yn-1-amine has a molecular weight of 578.74 g/mol, XLogP of 6.28, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-tert-butylsulfanylprop-2-enyl)-N-methyl-4-[4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinolin-7-yl]oxybut-2-yn-1-amine is sourced from PubChem (CID 126514017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).