4-[1-amino-2-(3-fluoro-6-methoxyquinolin-2-yl)ethyl]-N-[3-(2,5-difluorophenyl)prop-2-enyl]cyclohexan-1-amine

C27H30F3N3O — CID 90692649

IUPAC4-[1-amino-2-(3-fluoro-6-methoxyquinolin-2-yl)ethyl]-N-[3-(2,5-difluorophenyl)prop-2-enyl]cyclohexan-1-amine
SMILESCOc1ccc2nc(CC(N)C3CCC(NCC=Cc4cc(F)ccc4F)CC3)c(F)cc2c1
InChIInChI=1S/C27H30F3N3O/c1-34-22-9-11-26-19(14-22)15-24(30)27(33-26)16-25(31)17-4-7-21(8-5-17)32-12-2-3-18-13-20(28)6-10-23(18)29/h2-3,6,9-11,13-15,17,21,25,32H,4-5,7-8,12,16,31H2,1H3
InChIKeyMUUMEGUFOQUNKU-UHFFFAOYSA-N
MW469.55 g/mol
LogP5.39
Rot. Bonds8

About 4-[1-amino-2-(3-fluoro-6-methoxyquinolin-2-yl)ethyl]-N-[3-(2,5-difluorophenyl)prop-2-enyl]cyclohexan-1-amine

4-[1-amino-2-(3-fluoro-6-methoxyquinolin-2-yl)ethyl]-N-[3-(2,5-difluorophenyl)prop-2-enyl]cyclohexan-1-amine (PubChem CID 90692649) has the molecular formula C27H30F3N3O and a molecular weight of 469.55 g/mol. Its IUPAC name is 4-[1-amino-2-(3-fluoro-6-methoxyquinolin-2-yl)ethyl]-N-[3-(2,5-difluorophenyl)prop-2-enyl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-[1-amino-2-(3-fluoro-6-methoxyquinolin-2-yl)ethyl]-N-[3-(2,5-difluorophenyl)prop-2-enyl]cyclohexan-1-amine
PubChem CID90692649
Molecular FormulaC27H30F3N3O
Molecular Weight469.55 g/mol
Exact Mass469.23
IUPAC Name4-[1-amino-2-(3-fluoro-6-methoxyquinolin-2-yl)ethyl]-N-[3-(2,5-difluorophenyl)prop-2-enyl]cyclohexan-1-amine
SMILESCOc1ccc2nc(CC(N)C3CCC(NCC=Cc4cc(F)ccc4F)CC3)c(F)cc2c1
InChIInChI=1S/C27H30F3N3O/c1-34-22-9-11-26-19(14-22)15-24(30)27(33-26)16-25(31)17-4-7-21(8-5-17)32-12-2-3-18-13-20(28)6-10-23(18)29/h2-3,6,9-11,13-15,17,21,25,32H,4-5,7-8,12,16,31H2,1H3
InChIKeyMUUMEGUFOQUNKU-UHFFFAOYSA-N
XLogP5.39
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.55
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-amino-2-(3-fluoro-6-methoxyquinolin-2-yl)ethyl]-N-[3-(2,5-difluorophenyl)prop-2-enyl]cyclohexan-1-amine?
The IUPAC name of 4-[1-amino-2-(3-fluoro-6-methoxyquinolin-2-yl)ethyl]-N-[3-(2,5-difluorophenyl)prop-2-enyl]cyclohexan-1-amine (CID 90692649) is 4-[1-amino-2-(3-fluoro-6-methoxyquinolin-2-yl)ethyl]-N-[3-(2,5-difluorophenyl)prop-2-enyl]cyclohexan-1-amine.
What is the SMILES notation for 4-[1-amino-2-(3-fluoro-6-methoxyquinolin-2-yl)ethyl]-N-[3-(2,5-difluorophenyl)prop-2-enyl]cyclohexan-1-amine?
The canonical SMILES for 4-[1-amino-2-(3-fluoro-6-methoxyquinolin-2-yl)ethyl]-N-[3-(2,5-difluorophenyl)prop-2-enyl]cyclohexan-1-amine is COc1ccc2nc(CC(N)C3CCC(NCC=Cc4cc(F)ccc4F)CC3)c(F)cc2c1.
What is the InChIKey of 4-[1-amino-2-(3-fluoro-6-methoxyquinolin-2-yl)ethyl]-N-[3-(2,5-difluorophenyl)prop-2-enyl]cyclohexan-1-amine?
The InChIKey is MUUMEGUFOQUNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N3O/c1-34-22-9-11-26-19(14-22)15-24(30)27(33-26)16-25(31)17-4-7-21(8-5-17)32-12-2-3-18-13-20(28)6-10-23(18)29/h2-3,6,9-11,13-15,17,21,25,32H,4-5,7-8,12,16,31H2,1H3.
What are the key properties of 4-[1-amino-2-(3-fluoro-6-methoxyquinolin-2-yl)ethyl]-N-[3-(2,5-difluorophenyl)prop-2-enyl]cyclohexan-1-amine?
4-[1-amino-2-(3-fluoro-6-methoxyquinolin-2-yl)ethyl]-N-[3-(2,5-difluorophenyl)prop-2-enyl]cyclohexan-1-amine has a molecular weight of 469.55 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-amino-2-(3-fluoro-6-methoxyquinolin-2-yl)ethyl]-N-[3-(2,5-difluorophenyl)prop-2-enyl]cyclohexan-1-amine is sourced from PubChem (CID 90692649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).