2-[[4-[3-[2-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-methylphenyl]phenyl]methylamino]ethanol

C31H34FN3O3 — CID 146207014

About 2-[[4-[3-[2-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-methylphenyl]phenyl]methylamino]ethanol

2-[[4-[3-[2-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-methylphenyl]phenyl]methylamino]ethanol (PubChem CID 146207014) has the molecular formula C31H34FN3O3 and a molecular weight of 515.63 g/mol. Its IUPAC name is 2-[[4-[3-[2-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-methylphenyl]phenyl]methylamino]ethanol.

Molecular Properties

• Compound Name: 2-[[4-[3-[2-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-methylphenyl]phenyl]methylamino]ethanol
• PubChem CID: 146207014
• Molecular Formula: C31H34FN3O3
• Molecular Weight: 515.63 g/mol
• Exact Mass: 515.26
• IUPAC Name: 2-[[4-[3-[2-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-methylphenyl]phenyl]methylamino]ethanol
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4ccc(CNCCO)cc4)c3C)c2F)ccc1CNCCO
• InChI: InChI=1S/C31H34FN3O3/c1-21-25(23-11-9-22(10-12-23)19-33-15-17-36)5-3-6-26(21)27-7-4-8-28(30(27)32)29-14-13-24(20-34-16-18-37)31(35-29)38-2/h3-14,33-34,36-37H,15-20H2,1-2H3
• InChIKey: KBMCZFMKSAVCJH-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 86.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.63
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[2-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-methylphenyl]phenyl]methylamino]ethanol?

The IUPAC name of 2-[[4-[3-[2-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-methylphenyl]phenyl]methylamino]ethanol (CID 146207014) is 2-[[4-[3-[2-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-methylphenyl]phenyl]methylamino]ethanol.

What is the SMILES notation for 2-[[4-[3-[2-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-methylphenyl]phenyl]methylamino]ethanol?

The canonical SMILES for 2-[[4-[3-[2-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-methylphenyl]phenyl]methylamino]ethanol is COc1nc(-c2cccc(-c3cccc(-c4ccc(CNCCO)cc4)c3C)c2F)ccc1CNCCO.

What is the InChIKey of 2-[[4-[3-[2-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-methylphenyl]phenyl]methylamino]ethanol?

The InChIKey is KBMCZFMKSAVCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN3O3/c1-21-25(23-11-9-22(10-12-23)19-33-15-17-36)5-3-6-26(21)27-7-4-8-28(30(27)32)29-14-13-24(20-34-16-18-37)31(35-29)38-2/h3-14,33-34,36-37H,15-20H2,1-2H3.

What are the key properties of 2-[[4-[3-[2-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-methylphenyl]phenyl]methylamino]ethanol?

2-[[4-[3-[2-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-methylphenyl]phenyl]methylamino]ethanol has a molecular weight of 515.63 g/mol, XLogP of 4.70, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[2-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-methylphenyl]phenyl]methylamino]ethanol is sourced from PubChem (CID 146207014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).