methyl 4-[6-amino-5-cyano-4-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]-5-methylfuran-2-carboxylate

C20H17N3O5 — CID 56863797

IUPACmethyl 4-[6-amino-5-cyano-4-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]-5-methylfuran-2-carboxylate
SMILESCOC(=O)c1cc(-c2cc(-c3ccc(OC)c(O)c3)c(C#N)c(N)n2)c(C)o1
InChIInChI=1S/C20H17N3O5/c1-10-12(8-18(28-10)20(25)27-3)15-7-13(14(9-21)19(22)23-15)11-4-5-17(26-2)16(24)6-11/h4-8,24H,1-3H3,(H2,22,23)
InChIKeyOYRFALYVGSXEMA-UHFFFAOYSA-N
MW379.37 g/mol
LogP3.27
Rot. Bonds4

About methyl 4-[6-amino-5-cyano-4-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]-5-methylfuran-2-carboxylate

methyl 4-[6-amino-5-cyano-4-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]-5-methylfuran-2-carboxylate (PubChem CID 56863797) has the molecular formula C20H17N3O5 and a molecular weight of 379.37 g/mol. Its IUPAC name is methyl 4-[6-amino-5-cyano-4-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]-5-methylfuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[6-amino-5-cyano-4-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]-5-methylfuran-2-carboxylate
PubChem CID56863797
Molecular FormulaC20H17N3O5
Molecular Weight379.37 g/mol
Exact Mass379.12
IUPAC Namemethyl 4-[6-amino-5-cyano-4-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]-5-methylfuran-2-carboxylate
SMILESCOC(=O)c1cc(-c2cc(-c3ccc(OC)c(O)c3)c(C#N)c(N)n2)c(C)o1
InChIInChI=1S/C20H17N3O5/c1-10-12(8-18(28-10)20(25)27-3)15-7-13(14(9-21)19(22)23-15)11-4-5-17(26-2)16(24)6-11/h4-8,24H,1-3H3,(H2,22,23)
InChIKeyOYRFALYVGSXEMA-UHFFFAOYSA-N
XLogP3.27
TPSA131.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-amino-5-cyano-4-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]-5-methylfuran-2-carboxylate?
The IUPAC name of methyl 4-[6-amino-5-cyano-4-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]-5-methylfuran-2-carboxylate (CID 56863797) is methyl 4-[6-amino-5-cyano-4-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]-5-methylfuran-2-carboxylate.
What is the SMILES notation for methyl 4-[6-amino-5-cyano-4-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]-5-methylfuran-2-carboxylate?
The canonical SMILES for methyl 4-[6-amino-5-cyano-4-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]-5-methylfuran-2-carboxylate is COC(=O)c1cc(-c2cc(-c3ccc(OC)c(O)c3)c(C#N)c(N)n2)c(C)o1.
What is the InChIKey of methyl 4-[6-amino-5-cyano-4-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]-5-methylfuran-2-carboxylate?
The InChIKey is OYRFALYVGSXEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5/c1-10-12(8-18(28-10)20(25)27-3)15-7-13(14(9-21)19(22)23-15)11-4-5-17(26-2)16(24)6-11/h4-8,24H,1-3H3,(H2,22,23).
What are the key properties of methyl 4-[6-amino-5-cyano-4-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]-5-methylfuran-2-carboxylate?
methyl 4-[6-amino-5-cyano-4-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]-5-methylfuran-2-carboxylate has a molecular weight of 379.37 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-amino-5-cyano-4-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]-5-methylfuran-2-carboxylate is sourced from PubChem (CID 56863797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).