2-[[6-[2-chloro-3-[2,4-difluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol

C30H31ClF2N4O4 — CID 146206977

About 2-[[6-[2-chloro-3-[2,4-difluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol

2-[[6-[2-chloro-3-[2,4-difluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol (PubChem CID 146206977) has the molecular formula C30H31ClF2N4O4 and a molecular weight of 585.05 g/mol. Its IUPAC name is 2-[[6-[2-chloro-3-[2,4-difluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol.

Molecular Properties

• Compound Name: 2-[[6-[2-chloro-3-[2,4-difluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol
• PubChem CID: 146206977
• Molecular Formula: C30H31ClF2N4O4
• Molecular Weight: 585.05 g/mol
• Exact Mass: 584.20
• IUPAC Name: 2-[[6-[2-chloro-3-[2,4-difluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol
• SMILES: COc1nc(-c2cccc(-c3ccc(F)c(-c4ccc(CNCCO)c(OC)n4)c3F)c2Cl)ccc1CNCCO
• InChI: InChI=1S/C30H31ClF2N4O4/c1-40-29-18(16-34-12-14-38)6-10-24(36-29)22-5-3-4-20(27(22)31)21-8-9-23(32)26(28(21)33)25-11-7-19(17-35-13-15-39)30(37-25)41-2/h3-11,34-35,38-39H,12-17H2,1-2H3
• InChIKey: BUXBQAGBVJOMLG-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 108.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.05
LogP ≤ 5	4.59
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-[2-chloro-3-[2,4-difluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol?

The IUPAC name of 2-[[6-[2-chloro-3-[2,4-difluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol (CID 146206977) is 2-[[6-[2-chloro-3-[2,4-difluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol.

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

The canonical SMILES for 2-[[6-[2-chloro-3-[2,4-difluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol is COc1nc(-c2cccc(-c3ccc(F)c(-c4ccc(CNCCO)c(OC)n4)c3F)c2Cl)ccc1CNCCO.

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

The InChIKey is BUXBQAGBVJOMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF2N4O4/c1-40-29-18(16-34-12-14-38)6-10-24(36-29)22-5-3-4-20(27(22)31)21-8-9-23(32)26(28(21)33)25-11-7-19(17-35-13-15-39)30(37-25)41-2/h3-11,34-35,38-39H,12-17H2,1-2H3.

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

2-[[6-[2-chloro-3-[2,4-difluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol has a molecular weight of 585.05 g/mol, XLogP of 4.59, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[2-chloro-3-[2,4-difluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol is sourced from PubChem (CID 146206977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).