N-(2-chloro-4-fluorophenyl)-7-[3-[(2-morpholin-4-ylethylamino)methyl]phenyl]quinolin-4-amine

C28H28ClFN4O — CID 44532468

IUPACN-(2-chloro-4-fluorophenyl)-7-[3-[(2-morpholin-4-ylethylamino)methyl]phenyl]quinolin-4-amine
SMILESFc1ccc(Nc2ccnc3cc(-c4cccc(CNCCN5CCOCC5)c4)ccc23)c(Cl)c1
InChIInChI=1S/C28H28ClFN4O/c29-25-18-23(30)5-7-27(25)33-26-8-9-32-28-17-22(4-6-24(26)28)21-3-1-2-20(16-21)19-31-10-11-34-12-14-35-15-13-34/h1-9,16-18,31H,10-15,19H2,(H,32,33)
InChIKeyCMECLDURCGCBMY-UHFFFAOYSA-N
MW491.01 g/mol
LogP5.86
Rot. Bonds8

About N-(2-chloro-4-fluorophenyl)-7-[3-[(2-morpholin-4-ylethylamino)methyl]phenyl]quinolin-4-amine

N-(2-chloro-4-fluorophenyl)-7-[3-[(2-morpholin-4-ylethylamino)methyl]phenyl]quinolin-4-amine (PubChem CID 44532468) has the molecular formula C28H28ClFN4O and a molecular weight of 491.01 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-7-[3-[(2-morpholin-4-ylethylamino)methyl]phenyl]quinolin-4-amine.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-7-[3-[(2-morpholin-4-ylethylamino)methyl]phenyl]quinolin-4-amine
PubChem CID44532468
Molecular FormulaC28H28ClFN4O
Molecular Weight491.01 g/mol
Exact Mass490.19
IUPAC NameN-(2-chloro-4-fluorophenyl)-7-[3-[(2-morpholin-4-ylethylamino)methyl]phenyl]quinolin-4-amine
SMILESFc1ccc(Nc2ccnc3cc(-c4cccc(CNCCN5CCOCC5)c4)ccc23)c(Cl)c1
InChIInChI=1S/C28H28ClFN4O/c29-25-18-23(30)5-7-27(25)33-26-8-9-32-28-17-22(4-6-24(26)28)21-3-1-2-20(16-21)19-31-10-11-34-12-14-35-15-13-34/h1-9,16-18,31H,10-15,19H2,(H,32,33)
InChIKeyCMECLDURCGCBMY-UHFFFAOYSA-N
XLogP5.86
TPSA49.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.01
LogP ≤ 55.86
H-Bond Donors ≤ 52
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 N-(2-chloro-4-fluorophenyl)-7-[3-[(2-morpholin-4-ylethylamino)methyl]phenyl]quinolin-4-amine?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-7-[3-[(2-morpholin-4-ylethylamino)methyl]phenyl]quinolin-4-amine (CID 44532468) is N-(2-chloro-4-fluorophenyl)-7-[3-[(2-morpholin-4-ylethylamino)methyl]phenyl]quinolin-4-amine.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-7-[3-[(2-morpholin-4-ylethylamino)methyl]phenyl]quinolin-4-amine?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-7-[3-[(2-morpholin-4-ylethylamino)methyl]phenyl]quinolin-4-amine is Fc1ccc(Nc2ccnc3cc(-c4cccc(CNCCN5CCOCC5)c4)ccc23)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-7-[3-[(2-morpholin-4-ylethylamino)methyl]phenyl]quinolin-4-amine?
The InChIKey is CMECLDURCGCBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN4O/c29-25-18-23(30)5-7-27(25)33-26-8-9-32-28-17-22(4-6-24(26)28)21-3-1-2-20(16-21)19-31-10-11-34-12-14-35-15-13-34/h1-9,16-18,31H,10-15,19H2,(H,32,33).
What are the key properties of N-(2-chloro-4-fluorophenyl)-7-[3-[(2-morpholin-4-ylethylamino)methyl]phenyl]quinolin-4-amine?
N-(2-chloro-4-fluorophenyl)-7-[3-[(2-morpholin-4-ylethylamino)methyl]phenyl]quinolin-4-amine has a molecular weight of 491.01 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-7-[3-[(2-morpholin-4-ylethylamino)methyl]phenyl]quinolin-4-amine is sourced from PubChem (CID 44532468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).