6-chloro-2-[(E)-2-(5-fluoro-2-pyridinyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine

C24H26ClFN4O — CID 162659280

IUPAC6-chloro-2-[(E)-2-(5-fluoro-2-pyridinyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine
SMILESFc1ccc(/C=C/c2cc(NCCCCN3CCOCC3)c3cc(Cl)ccc3n2)nc1
InChIInChI=1S/C24H26ClFN4O/c25-18-3-8-23-22(15-18)24(27-9-1-2-10-30-11-13-31-14-12-30)16-21(29-23)7-6-20-5-4-19(26)17-28-20/h3-8,15-17H,1-2,9-14H2,(H,27,29)/b7-6+
InChIKeyUVTSELUVNPURGS-VOTSOKGWSA-N
MW440.95 g/mol
LogP5.12
Rot. Bonds8

About 6-chloro-2-[(E)-2-(5-fluoro-2-pyridinyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine

6-chloro-2-[(E)-2-(5-fluoro-2-pyridinyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine (PubChem CID 162659280) has the molecular formula C24H26ClFN4O and a molecular weight of 440.95 g/mol. Its IUPAC name is 6-chloro-2-[(E)-2-(5-fluoro-2-pyridinyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine.

Molecular Properties

Compound Name6-chloro-2-[(E)-2-(5-fluoro-2-pyridinyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine
PubChem CID162659280
Molecular FormulaC24H26ClFN4O
Molecular Weight440.95 g/mol
Exact Mass440.18
IUPAC Name6-chloro-2-[(E)-2-(5-fluoro-2-pyridinyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine
SMILESFc1ccc(/C=C/c2cc(NCCCCN3CCOCC3)c3cc(Cl)ccc3n2)nc1
InChIInChI=1S/C24H26ClFN4O/c25-18-3-8-23-22(15-18)24(27-9-1-2-10-30-11-13-31-14-12-30)16-21(29-23)7-6-20-5-4-19(26)17-28-20/h3-8,15-17H,1-2,9-14H2,(H,27,29)/b7-6+
InChIKeyUVTSELUVNPURGS-VOTSOKGWSA-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-(5-fluoro-2-pyridinyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine?
The IUPAC name of 6-chloro-2-[(E)-2-(5-fluoro-2-pyridinyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine (CID 162659280) is 6-chloro-2-[(E)-2-(5-fluoro-2-pyridinyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine.
What is the SMILES notation for 6-chloro-2-[(E)-2-(5-fluoro-2-pyridinyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine?
The canonical SMILES for 6-chloro-2-[(E)-2-(5-fluoro-2-pyridinyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine is Fc1ccc(/C=C/c2cc(NCCCCN3CCOCC3)c3cc(Cl)ccc3n2)nc1.
What is the InChIKey of 6-chloro-2-[(E)-2-(5-fluoro-2-pyridinyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine?
The InChIKey is UVTSELUVNPURGS-VOTSOKGWSA-N. The full InChI is InChI=1S/C24H26ClFN4O/c25-18-3-8-23-22(15-18)24(27-9-1-2-10-30-11-13-31-14-12-30)16-21(29-23)7-6-20-5-4-19(26)17-28-20/h3-8,15-17H,1-2,9-14H2,(H,27,29)/b7-6+.
What are the key properties of 6-chloro-2-[(E)-2-(5-fluoro-2-pyridinyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine?
6-chloro-2-[(E)-2-(5-fluoro-2-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-(5-fluoro-2-pyridinyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine is sourced from PubChem (CID 162659280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).