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

C36H41F6N5OS — CID 25013423

IUPAC3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfanylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-6-methylquinolin-2-amine
SMILESCCN(CC1CCCC1)c1nc2ccc(C)cc2cc1CN(c1ncc(OCCSC)cn1)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C36H41F6N5OS/c1-5-46(21-25-8-6-7-9-25)33-28(15-27-14-23(2)10-11-32(27)45-33)22-47(34-43-19-31(20-44-34)48-12-13-49-4)24(3)26-16-29(35(37,38)39)18-30(17-26)36(40,41)42/h10-11,14-20,24-25H,5-9,12-13,21-22H2,1-4H3
InChIKeyKHMJQKPVAFAGQF-UHFFFAOYSA-N
MW705.81 g/mol
LogP9.90
Rot. Bonds13

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

3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfanylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-6-methylquinolin-2-amine (PubChem CID 25013423) has the molecular formula C36H41F6N5OS and a molecular weight of 705.81 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-methylquinolin-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-methylquinolin-2-amine
PubChem CID25013423
Molecular FormulaC36H41F6N5OS
Molecular Weight705.81 g/mol
Exact Mass705.29
IUPAC Name3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfanylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-6-methylquinolin-2-amine
SMILESCCN(CC1CCCC1)c1nc2ccc(C)cc2cc1CN(c1ncc(OCCSC)cn1)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C36H41F6N5OS/c1-5-46(21-25-8-6-7-9-25)33-28(15-27-14-23(2)10-11-32(27)45-33)22-47(34-43-19-31(20-44-34)48-12-13-49-4)24(3)26-16-29(35(37,38)39)18-30(17-26)36(40,41)42/h10-11,14-20,24-25H,5-9,12-13,21-22H2,1-4H3
InChIKeyKHMJQKPVAFAGQF-UHFFFAOYSA-N
XLogP9.90
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.81
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methylquinolin-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-methylquinolin-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-methylquinolin-2-amine (CID 25013423) is 3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfanylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-6-methylquinolin-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-methylquinolin-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-methylquinolin-2-amine is CCN(CC1CCCC1)c1nc2ccc(C)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-methylquinolin-2-amine?
The InChIKey is KHMJQKPVAFAGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F6N5OS/c1-5-46(21-25-8-6-7-9-25)33-28(15-27-14-23(2)10-11-32(27)45-33)22-47(34-43-19-31(20-44-34)48-12-13-49-4)24(3)26-16-29(35(37,38)39)18-30(17-26)36(40,41)42/h10-11,14-20,24-25H,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-methylquinolin-2-amine?
3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfanylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-6-methylquinolin-2-amine has a molecular weight of 705.81 g/mol, XLogP of 9.90, 13 rotatable bonds, 0 hydrogen bond donors, and 7 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-methylquinolin-2-amine is sourced from PubChem (CID 25013423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).