N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(6-fluoro-2-methoxyquinolin-3-yl)methyl]-1-pyridin-3-ylmethanamine

C28H24ClFN4O — CID 162669200

IUPACN-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(6-fluoro-2-methoxyquinolin-3-yl)methyl]-1-pyridin-3-ylmethanamine
SMILESCOc1nc2ccc(F)cc2cc1CN(Cc1cccnc1)Cc1cc2cc(C)ccc2nc1Cl
InChIInChI=1S/C28H24ClFN4O/c1-18-5-7-25-20(10-18)11-22(27(29)32-25)16-34(15-19-4-3-9-31-14-19)17-23-12-21-13-24(30)6-8-26(21)33-28(23)35-2/h3-14H,15-17H2,1-2H3
InChIKeyBFCPRLBFKQCATL-UHFFFAOYSA-N
MW486.98 g/mol
LogP6.49
Rot. Bonds7

About N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(6-fluoro-2-methoxyquinolin-3-yl)methyl]-1-pyridin-3-ylmethanamine

N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(6-fluoro-2-methoxyquinolin-3-yl)methyl]-1-pyridin-3-ylmethanamine (PubChem CID 162669200) has the molecular formula C28H24ClFN4O and a molecular weight of 486.98 g/mol. Its IUPAC name is N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(6-fluoro-2-methoxyquinolin-3-yl)methyl]-1-pyridin-3-ylmethanamine.

Molecular Properties

Compound NameN-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(6-fluoro-2-methoxyquinolin-3-yl)methyl]-1-pyridin-3-ylmethanamine
PubChem CID162669200
Molecular FormulaC28H24ClFN4O
Molecular Weight486.98 g/mol
Exact Mass486.16
IUPAC NameN-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(6-fluoro-2-methoxyquinolin-3-yl)methyl]-1-pyridin-3-ylmethanamine
SMILESCOc1nc2ccc(F)cc2cc1CN(Cc1cccnc1)Cc1cc2cc(C)ccc2nc1Cl
InChIInChI=1S/C28H24ClFN4O/c1-18-5-7-25-20(10-18)11-22(27(29)32-25)16-34(15-19-4-3-9-31-14-19)17-23-12-21-13-24(30)6-8-26(21)33-28(23)35-2/h3-14H,15-17H2,1-2H3
InChIKeyBFCPRLBFKQCATL-UHFFFAOYSA-N
XLogP6.49
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.98
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(6-fluoro-2-methoxyquinolin-3-yl)methyl]-1-pyridin-3-ylmethanamine?
The IUPAC name of N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(6-fluoro-2-methoxyquinolin-3-yl)methyl]-1-pyridin-3-ylmethanamine (CID 162669200) is N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(6-fluoro-2-methoxyquinolin-3-yl)methyl]-1-pyridin-3-ylmethanamine.
What is the SMILES notation for N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(6-fluoro-2-methoxyquinolin-3-yl)methyl]-1-pyridin-3-ylmethanamine?
The canonical SMILES for N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(6-fluoro-2-methoxyquinolin-3-yl)methyl]-1-pyridin-3-ylmethanamine is COc1nc2ccc(F)cc2cc1CN(Cc1cccnc1)Cc1cc2cc(C)ccc2nc1Cl.
What is the InChIKey of N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(6-fluoro-2-methoxyquinolin-3-yl)methyl]-1-pyridin-3-ylmethanamine?
The InChIKey is BFCPRLBFKQCATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClFN4O/c1-18-5-7-25-20(10-18)11-22(27(29)32-25)16-34(15-19-4-3-9-31-14-19)17-23-12-21-13-24(30)6-8-26(21)33-28(23)35-2/h3-14H,15-17H2,1-2H3.
What are the key properties of N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(6-fluoro-2-methoxyquinolin-3-yl)methyl]-1-pyridin-3-ylmethanamine?
N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(6-fluoro-2-methoxyquinolin-3-yl)methyl]-1-pyridin-3-ylmethanamine has a molecular weight of 486.98 g/mol, XLogP of 6.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(6-fluoro-2-methoxyquinolin-3-yl)methyl]-1-pyridin-3-ylmethanamine is sourced from PubChem (CID 162669200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).