3-[3-[(dimethylamino)methyl]-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl]-6-fluoro-5-(4-morpholin-4-ylphenyl)pyridin-2-amine

C28H32FN5O — CID 166093918

About 3-[3-[(dimethylamino)methyl]-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl]-6-fluoro-5-(4-morpholin-4-ylphenyl)pyridin-2-amine

3-[3-[(dimethylamino)methyl]-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl]-6-fluoro-5-(4-morpholin-4-ylphenyl)pyridin-2-amine (PubChem CID 166093918) has the molecular formula C28H32FN5O and a molecular weight of 473.60 g/mol. Its IUPAC name is 3-[3-[(dimethylamino)methyl]-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl]-6-fluoro-5-(4-morpholin-4-ylphenyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 3-[3-[(dimethylamino)methyl]-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl]-6-fluoro-5-(4-morpholin-4-ylphenyl)pyridin-2-amine
• PubChem CID: 166093918
• Molecular Formula: C28H32FN5O
• Molecular Weight: 473.60 g/mol
• Exact Mass: 473.26
• IUPAC Name: 3-[3-[(dimethylamino)methyl]-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl]-6-fluoro-5-(4-morpholin-4-ylphenyl)pyridin-2-amine
• SMILES: C=C1NC(CN(C)C)Cc2cc(-c3cc(-c4ccc(N5CCOCC5)cc4)c(F)nc3N)ccc21
• InChI: InChI=1S/C28H32FN5O/c1-18-24-9-6-20(14-21(24)15-22(31-18)17-33(2)3)26-16-25(27(29)32-28(26)30)19-4-7-23(8-5-19)34-10-12-35-13-11-34/h4-9,14,16,22,31H,1,10-13,15,17H2,2-3H3,(H2,30,32)
• InChIKey: ZFIMMEQXXAHFOE-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 66.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.60
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(dimethylamino)methyl]-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl]-6-fluoro-5-(4-morpholin-4-ylphenyl)pyridin-2-amine?

The IUPAC name of 3-[3-[(dimethylamino)methyl]-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl]-6-fluoro-5-(4-morpholin-4-ylphenyl)pyridin-2-amine (CID 166093918) is 3-[3-[(dimethylamino)methyl]-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl]-6-fluoro-5-(4-morpholin-4-ylphenyl)pyridin-2-amine.

What is the SMILES notation for 3-[3-[(dimethylamino)methyl]-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl]-6-fluoro-5-(4-morpholin-4-ylphenyl)pyridin-2-amine?

The canonical SMILES for 3-[3-[(dimethylamino)methyl]-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl]-6-fluoro-5-(4-morpholin-4-ylphenyl)pyridin-2-amine is C=C1NC(CN(C)C)Cc2cc(-c3cc(-c4ccc(N5CCOCC5)cc4)c(F)nc3N)ccc21.

What is the InChIKey of 3-[3-[(dimethylamino)methyl]-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl]-6-fluoro-5-(4-morpholin-4-ylphenyl)pyridin-2-amine?

The InChIKey is ZFIMMEQXXAHFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O/c1-18-24-9-6-20(14-21(24)15-22(31-18)17-33(2)3)26-16-25(27(29)32-28(26)30)19-4-7-23(8-5-19)34-10-12-35-13-11-34/h4-9,14,16,22,31H,1,10-13,15,17H2,2-3H3,(H2,30,32).

What are the key properties of 3-[3-[(dimethylamino)methyl]-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl]-6-fluoro-5-(4-morpholin-4-ylphenyl)pyridin-2-amine?

3-[3-[(dimethylamino)methyl]-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl]-6-fluoro-5-(4-morpholin-4-ylphenyl)pyridin-2-amine has a molecular weight of 473.60 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(dimethylamino)methyl]-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl]-6-fluoro-5-(4-morpholin-4-ylphenyl)pyridin-2-amine is sourced from PubChem (CID 166093918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).