2-[(4-methoxyphenyl)methylamino]-3-methyl-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylic acid

C28H23N3O3 — CID 68760339

IUPAC2-[(4-methoxyphenyl)methylamino]-3-methyl-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylic acid
SMILESCOc1ccc(CNc2nc(-c3ccc(C#Cc4cccnc4)cc3)cc(C(=O)O)c2C)cc1
InChIInChI=1S/C28H23N3O3/c1-19-25(28(32)33)16-26(31-27(19)30-18-22-9-13-24(34-2)14-10-22)23-11-7-20(8-12-23)5-6-21-4-3-15-29-17-21/h3-4,7-17H,18H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyFOIOEFBHUVZKKR-UHFFFAOYSA-N
MW449.51 g/mol
LogP5.17
Rot. Bonds6

About 2-[(4-methoxyphenyl)methylamino]-3-methyl-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylic acid

2-[(4-methoxyphenyl)methylamino]-3-methyl-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylic acid (PubChem CID 68760339) has the molecular formula C28H23N3O3 and a molecular weight of 449.51 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylamino]-3-methyl-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylamino]-3-methyl-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylic acid
PubChem CID68760339
Molecular FormulaC28H23N3O3
Molecular Weight449.51 g/mol
Exact Mass449.17
IUPAC Name2-[(4-methoxyphenyl)methylamino]-3-methyl-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylic acid
SMILESCOc1ccc(CNc2nc(-c3ccc(C#Cc4cccnc4)cc3)cc(C(=O)O)c2C)cc1
InChIInChI=1S/C28H23N3O3/c1-19-25(28(32)33)16-26(31-27(19)30-18-22-9-13-24(34-2)14-10-22)23-11-7-20(8-12-23)5-6-21-4-3-15-29-17-21/h3-4,7-17H,18H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyFOIOEFBHUVZKKR-UHFFFAOYSA-N
XLogP5.17
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(4-methoxyphenyl)methylamino]-3-methyl-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylic acid with MolForge

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Related Compounds

2-acetamido-3-hydroxy-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxamide
CID 91090222
2-(2,2-dimethylpropanoylamino)-3-hydroxy-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxamide
CID 91284491
4-(4-methoxyphenyl)-2-methyl-6-pyridin-3-ylpyrimidine
CID 177437339
methyl 2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyridine-4-carboxylate
CID 68757085
methyl 2-(ethylcarbamoylamino)-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate
CID 68756538
methyl 2-(methanesulfonamido)-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate
CID 68759808
methyl 2-(2-methoxyethylamino)-5-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-3-carboxylate
CID 68757543
2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxamide
CID 28527658
methyl 4-(2-pyridin-3-ylethynyl)benzoate
CID 15898469
3-hydroxy-N-[3-methyl-6-[4-(2-pyridin-3-ylethynyl)phenyl]-2-pyridinyl]benzamide
CID 159760922
N-[2-(4-methoxyphenoxy)ethyl]-6-methyl-2-(pyridin-3-ylmethylamino)pyridine-3-carboxamide
CID 126471732
N-hydroxy-2-(2-methoxyethylamino)-5-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-3-carboxamide
CID 87562790

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methylamino]-3-methyl-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[(4-methoxyphenyl)methylamino]-3-methyl-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylic acid (CID 68760339) is 2-[(4-methoxyphenyl)methylamino]-3-methyl-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(4-methoxyphenyl)methylamino]-3-methyl-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[(4-methoxyphenyl)methylamino]-3-methyl-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylic acid is COc1ccc(CNc2nc(-c3ccc(C#Cc4cccnc4)cc3)cc(C(=O)O)c2C)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methylamino]-3-methyl-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylic acid?
The InChIKey is FOIOEFBHUVZKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O3/c1-19-25(28(32)33)16-26(31-27(19)30-18-22-9-13-24(34-2)14-10-22)23-11-7-20(8-12-23)5-6-21-4-3-15-29-17-21/h3-4,7-17H,18H2,1-2H3,(H,30,31)(H,32,33).
What are the key properties of 2-[(4-methoxyphenyl)methylamino]-3-methyl-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylic acid?
2-[(4-methoxyphenyl)methylamino]-3-methyl-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylic acid has a molecular weight of 449.51 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methylamino]-3-methyl-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 68760339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).