3-[3-[[4-[(6-ethyl-2,5-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]phenyl]-2-(oxiran-2-yl)propanoic acid

C25H27N3O4 — CID 156787551

IUPAC3-[3-[[4-[(6-ethyl-2,5-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]phenyl]-2-(oxiran-2-yl)propanoic acid
SMILESCCc1nc(C)c(Oc2ccnc(Nc3cccc(CC(C(=O)O)C4CO4)c3)c2)cc1C
InChIInChI=1S/C25H27N3O4/c1-4-21-15(2)10-22(16(3)27-21)32-19-8-9-26-24(13-19)28-18-7-5-6-17(11-18)12-20(25(29)30)23-14-31-23/h5-11,13,20,23H,4,12,14H2,1-3H3,(H,26,28)(H,29,30)
InChIKeyCPFSUGKTZUDESB-UHFFFAOYSA-N
MW433.51 g/mol
LogP4.83
Rot. Bonds9

About 3-[3-[[4-[(6-ethyl-2,5-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]phenyl]-2-(oxiran-2-yl)propanoic acid

3-[3-[[4-[(6-ethyl-2,5-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]phenyl]-2-(oxiran-2-yl)propanoic acid (PubChem CID 156787551) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 3-[3-[[4-[(6-ethyl-2,5-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]phenyl]-2-(oxiran-2-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-[[4-[(6-ethyl-2,5-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]phenyl]-2-(oxiran-2-yl)propanoic acid
PubChem CID156787551
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name3-[3-[[4-[(6-ethyl-2,5-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]phenyl]-2-(oxiran-2-yl)propanoic acid
SMILESCCc1nc(C)c(Oc2ccnc(Nc3cccc(CC(C(=O)O)C4CO4)c3)c2)cc1C
InChIInChI=1S/C25H27N3O4/c1-4-21-15(2)10-22(16(3)27-21)32-19-8-9-26-24(13-19)28-18-7-5-6-17(11-18)12-20(25(29)30)23-14-31-23/h5-11,13,20,23H,4,12,14H2,1-3H3,(H,26,28)(H,29,30)
InChIKeyCPFSUGKTZUDESB-UHFFFAOYSA-N
XLogP4.83
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-[(6-ethyl-2,5-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]phenyl]-2-(oxiran-2-yl)propanoic acid?
The IUPAC name of 3-[3-[[4-[(6-ethyl-2,5-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]phenyl]-2-(oxiran-2-yl)propanoic acid (CID 156787551) is 3-[3-[[4-[(6-ethyl-2,5-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]phenyl]-2-(oxiran-2-yl)propanoic acid.
What is the SMILES notation for 3-[3-[[4-[(6-ethyl-2,5-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]phenyl]-2-(oxiran-2-yl)propanoic acid?
The canonical SMILES for 3-[3-[[4-[(6-ethyl-2,5-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]phenyl]-2-(oxiran-2-yl)propanoic acid is CCc1nc(C)c(Oc2ccnc(Nc3cccc(CC(C(=O)O)C4CO4)c3)c2)cc1C.
What is the InChIKey of 3-[3-[[4-[(6-ethyl-2,5-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]phenyl]-2-(oxiran-2-yl)propanoic acid?
The InChIKey is CPFSUGKTZUDESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-4-21-15(2)10-22(16(3)27-21)32-19-8-9-26-24(13-19)28-18-7-5-6-17(11-18)12-20(25(29)30)23-14-31-23/h5-11,13,20,23H,4,12,14H2,1-3H3,(H,26,28)(H,29,30).
What are the key properties of 3-[3-[[4-[(6-ethyl-2,5-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]phenyl]-2-(oxiran-2-yl)propanoic acid?
3-[3-[[4-[(6-ethyl-2,5-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]phenyl]-2-(oxiran-2-yl)propanoic acid has a molecular weight of 433.51 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-[(6-ethyl-2,5-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]phenyl]-2-(oxiran-2-yl)propanoic acid is sourced from PubChem (CID 156787551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).