6-chloro-2-[(E)-2-(3-fluoro-4-pyridinyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine

C24H26ClFN4O — CID 162672681

IUPAC6-chloro-2-[(E)-2-(3-fluoro-4-pyridinyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine
SMILESFc1cnccc1/C=C/c1cc(NCCCCN2CCOCC2)c2cc(Cl)ccc2n1
InChIInChI=1S/C24H26ClFN4O/c25-19-4-6-23-21(15-19)24(28-8-1-2-10-30-11-13-31-14-12-30)16-20(29-23)5-3-18-7-9-27-17-22(18)26/h3-7,9,15-17H,1-2,8,10-14H2,(H,28,29)/b5-3+
InChIKeyNFBBNHMMGPQCKI-HWKANZROSA-N
MW440.95 g/mol
LogP5.12
Rot. Bonds8

About 6-chloro-2-[(E)-2-(3-fluoro-4-pyridinyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine

6-chloro-2-[(E)-2-(3-fluoro-4-pyridinyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine (PubChem CID 162672681) has the molecular formula C24H26ClFN4O and a molecular weight of 440.95 g/mol. Its IUPAC name is 6-chloro-2-[(E)-2-(3-fluoro-4-pyridinyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine.

Molecular Properties

Compound Name6-chloro-2-[(E)-2-(3-fluoro-4-pyridinyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine
PubChem CID162672681
Molecular FormulaC24H26ClFN4O
Molecular Weight440.95 g/mol
Exact Mass440.18
IUPAC Name6-chloro-2-[(E)-2-(3-fluoro-4-pyridinyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine
SMILESFc1cnccc1/C=C/c1cc(NCCCCN2CCOCC2)c2cc(Cl)ccc2n1
InChIInChI=1S/C24H26ClFN4O/c25-19-4-6-23-21(15-19)24(28-8-1-2-10-30-11-13-31-14-12-30)16-20(29-23)5-3-18-7-9-27-17-22(18)26/h3-7,9,15-17H,1-2,8,10-14H2,(H,28,29)/b5-3+
InChIKeyNFBBNHMMGPQCKI-HWKANZROSA-N
XLogP5.12
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.95
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(E)-2-(3-fluoro-4-pyridinyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine?
The IUPAC name of 6-chloro-2-[(E)-2-(3-fluoro-4-pyridinyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine (CID 162672681) is 6-chloro-2-[(E)-2-(3-fluoro-4-pyridinyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine.
What is the SMILES notation for 6-chloro-2-[(E)-2-(3-fluoro-4-pyridinyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine?
The canonical SMILES for 6-chloro-2-[(E)-2-(3-fluoro-4-pyridinyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine is Fc1cnccc1/C=C/c1cc(NCCCCN2CCOCC2)c2cc(Cl)ccc2n1.
What is the InChIKey of 6-chloro-2-[(E)-2-(3-fluoro-4-pyridinyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine?
The InChIKey is NFBBNHMMGPQCKI-HWKANZROSA-N. The full InChI is InChI=1S/C24H26ClFN4O/c25-19-4-6-23-21(15-19)24(28-8-1-2-10-30-11-13-31-14-12-30)16-20(29-23)5-3-18-7-9-27-17-22(18)26/h3-7,9,15-17H,1-2,8,10-14H2,(H,28,29)/b5-3+.
What are the key properties of 6-chloro-2-[(E)-2-(3-fluoro-4-pyridinyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine?
6-chloro-2-[(E)-2-(3-fluoro-4-pyridinyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine has a molecular weight of 440.95 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(E)-2-(3-fluoro-4-pyridinyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine is sourced from PubChem (CID 162672681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).