5-bromo-8-[3-(dimethylamino)propylamino]-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide

C21H23BrFN5O — CID 45376308

IUPAC5-bromo-8-[3-(dimethylamino)propylamino]-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide
SMILESCN(C)CCCNc1c(C(=O)NCc2ccc(F)cc2)nc(Br)c2cccnc12
InChIInChI=1S/C21H23BrFN5O/c1-28(2)12-4-11-25-18-17-16(5-3-10-24-17)20(22)27-19(18)21(29)26-13-14-6-8-15(23)9-7-14/h3,5-10,25H,4,11-13H2,1-2H3,(H,26,29)
InChIKeyOJHWMVBYNVWMAJ-UHFFFAOYSA-N
MW460.35 g/mol
LogP3.83
Rot. Bonds8

About 5-bromo-8-[3-(dimethylamino)propylamino]-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide

5-bromo-8-[3-(dimethylamino)propylamino]-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide (PubChem CID 45376308) has the molecular formula C21H23BrFN5O and a molecular weight of 460.35 g/mol. Its IUPAC name is 5-bromo-8-[3-(dimethylamino)propylamino]-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide.

Molecular Properties

Compound Name5-bromo-8-[3-(dimethylamino)propylamino]-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide
PubChem CID45376308
Molecular FormulaC21H23BrFN5O
Molecular Weight460.35 g/mol
Exact Mass459.11
IUPAC Name5-bromo-8-[3-(dimethylamino)propylamino]-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide
SMILESCN(C)CCCNc1c(C(=O)NCc2ccc(F)cc2)nc(Br)c2cccnc12
InChIInChI=1S/C21H23BrFN5O/c1-28(2)12-4-11-25-18-17-16(5-3-10-24-17)20(22)27-19(18)21(29)26-13-14-6-8-15(23)9-7-14/h3,5-10,25H,4,11-13H2,1-2H3,(H,26,29)
InChIKeyOJHWMVBYNVWMAJ-UHFFFAOYSA-N
XLogP3.83
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.35
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-bromo-8-[3-(dimethylamino)propylamino]-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-8-[3-(dimethylamino)propylamino]-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide?
The IUPAC name of 5-bromo-8-[3-(dimethylamino)propylamino]-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide (CID 45376308) is 5-bromo-8-[3-(dimethylamino)propylamino]-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide.
What is the SMILES notation for 5-bromo-8-[3-(dimethylamino)propylamino]-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide?
The canonical SMILES for 5-bromo-8-[3-(dimethylamino)propylamino]-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide is CN(C)CCCNc1c(C(=O)NCc2ccc(F)cc2)nc(Br)c2cccnc12.
What is the InChIKey of 5-bromo-8-[3-(dimethylamino)propylamino]-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide?
The InChIKey is OJHWMVBYNVWMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrFN5O/c1-28(2)12-4-11-25-18-17-16(5-3-10-24-17)20(22)27-19(18)21(29)26-13-14-6-8-15(23)9-7-14/h3,5-10,25H,4,11-13H2,1-2H3,(H,26,29).
What are the key properties of 5-bromo-8-[3-(dimethylamino)propylamino]-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide?
5-bromo-8-[3-(dimethylamino)propylamino]-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide has a molecular weight of 460.35 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-8-[3-(dimethylamino)propylamino]-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide is sourced from PubChem (CID 45376308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).