6-chloro-N-(2,5-dimorpholin-4-ylphenyl)-2-(2-fluorophenyl)-3-methylquinolin-4-amine

C30H30ClFN4O2 — CID 50905048

IUPAC6-chloro-N-(2,5-dimorpholin-4-ylphenyl)-2-(2-fluorophenyl)-3-methylquinolin-4-amine
SMILESCc1c(-c2ccccc2F)nc2ccc(Cl)cc2c1Nc1cc(N2CCOCC2)ccc1N1CCOCC1
InChIInChI=1S/C30H30ClFN4O2/c1-20-29(23-4-2-3-5-25(23)32)33-26-8-6-21(31)18-24(26)30(20)34-27-19-22(35-10-14-37-15-11-35)7-9-28(27)36-12-16-38-17-13-36/h2-9,18-19H,10-17H2,1H3,(H,33,34)
InChIKeyWUWUBOGRHBRIGL-UHFFFAOYSA-N
MW533.05 g/mol
LogP6.42
Rot. Bonds5

About 6-chloro-N-(2,5-dimorpholin-4-ylphenyl)-2-(2-fluorophenyl)-3-methylquinolin-4-amine

6-chloro-N-(2,5-dimorpholin-4-ylphenyl)-2-(2-fluorophenyl)-3-methylquinolin-4-amine (PubChem CID 50905048) has the molecular formula C30H30ClFN4O2 and a molecular weight of 533.05 g/mol. Its IUPAC name is 6-chloro-N-(2,5-dimorpholin-4-ylphenyl)-2-(2-fluorophenyl)-3-methylquinolin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(2,5-dimorpholin-4-ylphenyl)-2-(2-fluorophenyl)-3-methylquinolin-4-amine
PubChem CID50905048
Molecular FormulaC30H30ClFN4O2
Molecular Weight533.05 g/mol
Exact Mass532.20
IUPAC Name6-chloro-N-(2,5-dimorpholin-4-ylphenyl)-2-(2-fluorophenyl)-3-methylquinolin-4-amine
SMILESCc1c(-c2ccccc2F)nc2ccc(Cl)cc2c1Nc1cc(N2CCOCC2)ccc1N1CCOCC1
InChIInChI=1S/C30H30ClFN4O2/c1-20-29(23-4-2-3-5-25(23)32)33-26-8-6-21(31)18-24(26)30(20)34-27-19-22(35-10-14-37-15-11-35)7-9-28(27)36-12-16-38-17-13-36/h2-9,18-19H,10-17H2,1H3,(H,33,34)
InChIKeyWUWUBOGRHBRIGL-UHFFFAOYSA-N
XLogP6.42
TPSA49.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.05
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(2,5-dimorpholin-4-ylphenyl)-2-(2-fluorophenyl)-3-methylquinolin-4-amine?
The IUPAC name of 6-chloro-N-(2,5-dimorpholin-4-ylphenyl)-2-(2-fluorophenyl)-3-methylquinolin-4-amine (CID 50905048) is 6-chloro-N-(2,5-dimorpholin-4-ylphenyl)-2-(2-fluorophenyl)-3-methylquinolin-4-amine.
What is the SMILES notation for 6-chloro-N-(2,5-dimorpholin-4-ylphenyl)-2-(2-fluorophenyl)-3-methylquinolin-4-amine?
The canonical SMILES for 6-chloro-N-(2,5-dimorpholin-4-ylphenyl)-2-(2-fluorophenyl)-3-methylquinolin-4-amine is Cc1c(-c2ccccc2F)nc2ccc(Cl)cc2c1Nc1cc(N2CCOCC2)ccc1N1CCOCC1.
What is the InChIKey of 6-chloro-N-(2,5-dimorpholin-4-ylphenyl)-2-(2-fluorophenyl)-3-methylquinolin-4-amine?
The InChIKey is WUWUBOGRHBRIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClFN4O2/c1-20-29(23-4-2-3-5-25(23)32)33-26-8-6-21(31)18-24(26)30(20)34-27-19-22(35-10-14-37-15-11-35)7-9-28(27)36-12-16-38-17-13-36/h2-9,18-19H,10-17H2,1H3,(H,33,34).
What are the key properties of 6-chloro-N-(2,5-dimorpholin-4-ylphenyl)-2-(2-fluorophenyl)-3-methylquinolin-4-amine?
6-chloro-N-(2,5-dimorpholin-4-ylphenyl)-2-(2-fluorophenyl)-3-methylquinolin-4-amine has a molecular weight of 533.05 g/mol, XLogP of 6.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(2,5-dimorpholin-4-ylphenyl)-2-(2-fluorophenyl)-3-methylquinolin-4-amine is sourced from PubChem (CID 50905048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).