2-[[6-[3-[2-bromo-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol

C30H32BrFN4O4 — CID 146206874

About 2-[[6-[3-[2-bromo-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol

2-[[6-[3-[2-bromo-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol (PubChem CID 146206874) has the molecular formula C30H32BrFN4O4 and a molecular weight of 611.51 g/mol. Its IUPAC name is 2-[[6-[3-[2-bromo-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol.

Molecular Properties

• Compound Name: 2-[[6-[3-[2-bromo-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol
• PubChem CID: 146206874
• Molecular Formula: C30H32BrFN4O4
• Molecular Weight: 611.51 g/mol
• Exact Mass: 610.16
• IUPAC Name: 2-[[6-[3-[2-bromo-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4ccc(CNCCO)c(OC)n4)c3Br)c2F)ccc1CNCCO
• InChI: InChI=1S/C30H32BrFN4O4/c1-39-29-19(17-33-13-15-37)9-11-25(35-29)23-7-3-5-21(27(23)31)22-6-4-8-24(28(22)32)26-12-10-20(18-34-14-16-38)30(36-26)40-2/h3-12,33-34,37-38H,13-18H2,1-2H3
• InChIKey: AFRVMZDARXKSBC-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 108.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.51
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[6-[3-[2-bromo-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol (CID 146206874) is 2-[[6-[3-[2-bromo-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol.

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

The canonical SMILES for 2-[[6-[3-[2-bromo-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol is COc1nc(-c2cccc(-c3cccc(-c4ccc(CNCCO)c(OC)n4)c3Br)c2F)ccc1CNCCO.

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

The InChIKey is AFRVMZDARXKSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32BrFN4O4/c1-39-29-19(17-33-13-15-37)9-11-25(35-29)23-7-3-5-21(27(23)31)22-6-4-8-24(28(22)32)26-12-10-20(18-34-14-16-38)30(36-26)40-2/h3-12,33-34,37-38H,13-18H2,1-2H3.

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

2-[[6-[3-[2-bromo-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol has a molecular weight of 611.51 g/mol, XLogP of 4.56, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[3-[2-bromo-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol is sourced from PubChem (CID 146206874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).