3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfanylethoxy)pyrimidin-2-yl]amino]methyl]-N-(3-cyclopentylpropyl)-6-methoxyquinolin-2-amine

C36H41F6N5O2S — CID 90688387

About 3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfanylethoxy)pyrimidin-2-yl]amino]methyl]-N-(3-cyclopentylpropyl)-6-methoxyquinolin-2-amine

3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfanylethoxy)pyrimidin-2-yl]amino]methyl]-N-(3-cyclopentylpropyl)-6-methoxyquinolin-2-amine (PubChem CID 90688387) has the molecular formula C36H41F6N5O2S and a molecular weight of 721.81 g/mol. Its IUPAC name is 3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfanylethoxy)pyrimidin-2-yl]amino]methyl]-N-(3-cyclopentylpropyl)-6-methoxyquinolin-2-amine.

Molecular Properties

• Compound Name: 3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfanylethoxy)pyrimidin-2-yl]amino]methyl]-N-(3-cyclopentylpropyl)-6-methoxyquinolin-2-amine
• PubChem CID: 90688387
• Molecular Formula: C36H41F6N5O2S
• Molecular Weight: 721.81 g/mol
• Exact Mass: 721.29
• IUPAC Name: 3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfanylethoxy)pyrimidin-2-yl]amino]methyl]-N-(3-cyclopentylpropyl)-6-methoxyquinolin-2-amine
• SMILES: COc1ccc2nc(NCCCC3CCCC3)c(CN(c3ncc(OCCSC)cn3)C(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2c1
• InChI: InChI=1S/C36H41F6N5O2S/c1-23(25-16-28(35(37,38)39)19-29(17-25)36(40,41)42)47(34-44-20-31(21-45-34)49-13-14-50-3)22-27-15-26-18-30(48-2)10-11-32(26)46-33(27)43-12-6-9-24-7-4-5-8-24/h10-11,15-21,23-24H,4-9,12-14,22H2,1-3H3,(H,43,46)
• InChIKey: JEDOUFRZIHGQEM-UHFFFAOYSA-N
• XLogP: 9.96
• TPSA: 72.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.81
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfanylethoxy)pyrimidin-2-yl]amino]methyl]-N-(3-cyclopentylpropyl)-6-methoxyquinolin-2-amine?

The IUPAC name of 3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfanylethoxy)pyrimidin-2-yl]amino]methyl]-N-(3-cyclopentylpropyl)-6-methoxyquinolin-2-amine (CID 90688387) is 3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfanylethoxy)pyrimidin-2-yl]amino]methyl]-N-(3-cyclopentylpropyl)-6-methoxyquinolin-2-amine.

What is the SMILES notation for 3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfanylethoxy)pyrimidin-2-yl]amino]methyl]-N-(3-cyclopentylpropyl)-6-methoxyquinolin-2-amine?

The canonical SMILES for 3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfanylethoxy)pyrimidin-2-yl]amino]methyl]-N-(3-cyclopentylpropyl)-6-methoxyquinolin-2-amine is COc1ccc2nc(NCCCC3CCCC3)c(CN(c3ncc(OCCSC)cn3)C(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2c1.

What is the InChIKey of 3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfanylethoxy)pyrimidin-2-yl]amino]methyl]-N-(3-cyclopentylpropyl)-6-methoxyquinolin-2-amine?

The InChIKey is JEDOUFRZIHGQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F6N5O2S/c1-23(25-16-28(35(37,38)39)19-29(17-25)36(40,41)42)47(34-44-20-31(21-45-34)49-13-14-50-3)22-27-15-26-18-30(48-2)10-11-32(26)46-33(27)43-12-6-9-24-7-4-5-8-24/h10-11,15-21,23-24H,4-9,12-14,22H2,1-3H3,(H,43,46).

What are the key properties of 3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfanylethoxy)pyrimidin-2-yl]amino]methyl]-N-(3-cyclopentylpropyl)-6-methoxyquinolin-2-amine?

3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfanylethoxy)pyrimidin-2-yl]amino]methyl]-N-(3-cyclopentylpropyl)-6-methoxyquinolin-2-amine has a molecular weight of 721.81 g/mol, XLogP of 9.96, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfanylethoxy)pyrimidin-2-yl]amino]methyl]-N-(3-cyclopentylpropyl)-6-methoxyquinolin-2-amine is sourced from PubChem (CID 90688387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).