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

C36H41F6N5O2S — CID 25013253

IUPAC3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfanylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-6-methoxyquinolin-2-amine
SMILESCCN(CC1CCCC1)c1nc2ccc(OC)cc2cc1CN(c1ncc(OCCSC)cn1)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C36H41F6N5O2S/c1-5-46(21-24-8-6-7-9-24)33-27(14-26-17-30(48-3)10-11-32(26)45-33)22-47(34-43-19-31(20-44-34)49-12-13-50-4)23(2)25-15-28(35(37,38)39)18-29(16-25)36(40,41)42/h10-11,14-20,23-24H,5-9,12-13,21-22H2,1-4H3
InChIKeyIMIUMSSUFYPFIH-UHFFFAOYSA-N
MW721.81 g/mol
LogP9.60
Rot. Bonds14

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

3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfanylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-6-methoxyquinolin-2-amine (PubChem CID 25013253) 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-(cyclopentylmethyl)-N-ethyl-6-methoxyquinolin-2-amine.

Molecular Properties

Compound Name3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfanylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-6-methoxyquinolin-2-amine
PubChem CID25013253
Molecular FormulaC36H41F6N5O2S
Molecular Weight721.81 g/mol
Exact Mass721.29
IUPAC Name3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfanylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-6-methoxyquinolin-2-amine
SMILESCCN(CC1CCCC1)c1nc2ccc(OC)cc2cc1CN(c1ncc(OCCSC)cn1)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C36H41F6N5O2S/c1-5-46(21-24-8-6-7-9-24)33-27(14-26-17-30(48-3)10-11-32(26)45-33)22-47(34-43-19-31(20-44-34)49-12-13-50-4)23(2)25-15-28(35(37,38)39)18-29(16-25)36(40,41)42/h10-11,14-20,23-24H,5-9,12-13,21-22H2,1-4H3
InChIKeyIMIUMSSUFYPFIH-UHFFFAOYSA-N
XLogP9.60
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.81
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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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-(cyclopentylmethyl)-N-ethyl-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-(cyclopentylmethyl)-N-ethyl-6-methoxyquinolin-2-amine (CID 25013253) is 3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfanylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-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-(cyclopentylmethyl)-N-ethyl-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-(cyclopentylmethyl)-N-ethyl-6-methoxyquinolin-2-amine is CCN(CC1CCCC1)c1nc2ccc(OC)cc2cc1CN(c1ncc(OCCSC)cn1)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfanylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-6-methoxyquinolin-2-amine?
The InChIKey is IMIUMSSUFYPFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F6N5O2S/c1-5-46(21-24-8-6-7-9-24)33-27(14-26-17-30(48-3)10-11-32(26)45-33)22-47(34-43-19-31(20-44-34)49-12-13-50-4)23(2)25-15-28(35(37,38)39)18-29(16-25)36(40,41)42/h10-11,14-20,23-24H,5-9,12-13,21-22H2,1-4H3.
What are the key properties of 3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfanylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-6-methoxyquinolin-2-amine?
3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfanylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-6-methoxyquinolin-2-amine has a molecular weight of 721.81 g/mol, XLogP of 9.60, 14 rotatable bonds, 0 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-(cyclopentylmethyl)-N-ethyl-6-methoxyquinolin-2-amine is sourced from PubChem (CID 25013253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).