5-[4-[(dimethylamino)methyl]-2-methylphenyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-3-methyl-4-[(Z)-(methylidenehydrazinylidene)methyl]pyridin-2-amine

C27H30FN5O — CID 167151930

About 5-[4-[(dimethylamino)methyl]-2-methylphenyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-3-methyl-4-[(Z)-(methylidenehydrazinylidene)methyl]pyridin-2-amine

5-[4-[(dimethylamino)methyl]-2-methylphenyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-3-methyl-4-[(Z)-(methylidenehydrazinylidene)methyl]pyridin-2-amine (PubChem CID 167151930) has the molecular formula C27H30FN5O and a molecular weight of 459.57 g/mol. Its IUPAC name is 5-[4-[(dimethylamino)methyl]-2-methylphenyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-3-methyl-4-[(Z)-(methylidenehydrazinylidene)methyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 5-[4-[(dimethylamino)methyl]-2-methylphenyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-3-methyl-4-[(Z)-(methylidenehydrazinylidene)methyl]pyridin-2-amine
• PubChem CID: 167151930
• Molecular Formula: C27H30FN5O
• Molecular Weight: 459.57 g/mol
• Exact Mass: 459.24
• IUPAC Name: 5-[4-[(dimethylamino)methyl]-2-methylphenyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-3-methyl-4-[(Z)-(methylidenehydrazinylidene)methyl]pyridin-2-amine
• SMILES: C=N/N=C\c1c(-c2ccc(CN(C)C)cc2C)cnc(NCc2c(F)ccc3c2CCO3)c1C
• InChI: InChI=1S/C27H30FN5O/c1-17-12-19(16-33(4)5)6-7-20(17)23-13-30-27(18(2)22(23)15-32-29-3)31-14-24-21-10-11-34-26(21)9-8-25(24)28/h6-9,12-13,15H,3,10-11,14,16H2,1-2,4-5H3,(H,30,31)/b32-15-
• InChIKey: HGSBWYKKMLNJIL-CNCDYAKUSA-N
• XLogP: 5.15
• TPSA: 62.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.57
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(dimethylamino)methyl]-2-methylphenyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-3-methyl-4-[(Z)-(methylidenehydrazinylidene)methyl]pyridin-2-amine?

The IUPAC name of 5-[4-[(dimethylamino)methyl]-2-methylphenyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-3-methyl-4-[(Z)-(methylidenehydrazinylidene)methyl]pyridin-2-amine (CID 167151930) is 5-[4-[(dimethylamino)methyl]-2-methylphenyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-3-methyl-4-[(Z)-(methylidenehydrazinylidene)methyl]pyridin-2-amine.

What is the SMILES notation for 5-[4-[(dimethylamino)methyl]-2-methylphenyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-3-methyl-4-[(Z)-(methylidenehydrazinylidene)methyl]pyridin-2-amine?

The canonical SMILES for 5-[4-[(dimethylamino)methyl]-2-methylphenyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-3-methyl-4-[(Z)-(methylidenehydrazinylidene)methyl]pyridin-2-amine is C=N/N=C\c1c(-c2ccc(CN(C)C)cc2C)cnc(NCc2c(F)ccc3c2CCO3)c1C.

What is the InChIKey of 5-[4-[(dimethylamino)methyl]-2-methylphenyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-3-methyl-4-[(Z)-(methylidenehydrazinylidene)methyl]pyridin-2-amine?

The InChIKey is HGSBWYKKMLNJIL-CNCDYAKUSA-N. The full InChI is InChI=1S/C27H30FN5O/c1-17-12-19(16-33(4)5)6-7-20(17)23-13-30-27(18(2)22(23)15-32-29-3)31-14-24-21-10-11-34-26(21)9-8-25(24)28/h6-9,12-13,15H,3,10-11,14,16H2,1-2,4-5H3,(H,30,31)/b32-15-.

What are the key properties of 5-[4-[(dimethylamino)methyl]-2-methylphenyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-3-methyl-4-[(Z)-(methylidenehydrazinylidene)methyl]pyridin-2-amine?

5-[4-[(dimethylamino)methyl]-2-methylphenyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-3-methyl-4-[(Z)-(methylidenehydrazinylidene)methyl]pyridin-2-amine has a molecular weight of 459.57 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(dimethylamino)methyl]-2-methylphenyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-3-methyl-4-[(Z)-(methylidenehydrazinylidene)methyl]pyridin-2-amine is sourced from PubChem (CID 167151930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).