6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide;methanethiol;methyl 4-hydroxybutanoate

C26H30N4O6S — CID 144862909

About 6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide;methanethiol;methyl 4-hydroxybutanoate

6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide;methanethiol;methyl 4-hydroxybutanoate (PubChem CID 144862909) has the molecular formula C26H30N4O6S and a molecular weight of 526.62 g/mol. Its IUPAC name is 6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide;methanethiol;methyl 4-hydroxybutanoate.

Molecular Properties

• Compound Name: 6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide;methanethiol;methyl 4-hydroxybutanoate
• PubChem CID: 144862909
• Molecular Formula: C26H30N4O6S
• Molecular Weight: 526.62 g/mol
• Exact Mass: 526.19
• IUPAC Name: 6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide;methanethiol;methyl 4-hydroxybutanoate
• SMILES: COC(=O)CCCO.CS.Cc1ccoc1C(=O)Nc1cccc(C#Cc2cc(C(N)=O)cnc2N)c1
• InChI: InChI=1S/C20H16N4O3.C5H10O3.CH4S/c1-12-7-8-27-17(12)20(26)24-16-4-2-3-13(9-16)5-6-14-10-15(19(22)25)11-23-18(14)21;1-8-5(7)3-2-4-6;1-2/h2-4,7-11H,1H3,(H2,21,23)(H2,22,25)(H,24,26);6H,2-4H2,1H3;2H,1H3
• InChIKey: MKPFTWMGVGSPQE-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 170.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.62
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide;methanethiol;methyl 4-hydroxybutanoate?

The IUPAC name of 6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide;methanethiol;methyl 4-hydroxybutanoate (CID 144862909) is 6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide;methanethiol;methyl 4-hydroxybutanoate.

What is the SMILES notation for 6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide;methanethiol;methyl 4-hydroxybutanoate?

The canonical SMILES for 6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide;methanethiol;methyl 4-hydroxybutanoate is COC(=O)CCCO.CS.Cc1ccoc1C(=O)Nc1cccc(C#Cc2cc(C(N)=O)cnc2N)c1.

What is the InChIKey of 6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide;methanethiol;methyl 4-hydroxybutanoate?

The InChIKey is MKPFTWMGVGSPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3.C5H10O3.CH4S/c1-12-7-8-27-17(12)20(26)24-16-4-2-3-13(9-16)5-6-14-10-15(19(22)25)11-23-18(14)21;1-8-5(7)3-2-4-6;1-2/h2-4,7-11H,1H3,(H2,21,23)(H2,22,25)(H,24,26);6H,2-4H2,1H3;2H,1H3.

What are the key properties of 6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide;methanethiol;methyl 4-hydroxybutanoate?

6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide;methanethiol;methyl 4-hydroxybutanoate has a molecular weight of 526.62 g/mol, XLogP of 2.79, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide;methanethiol;methyl 4-hydroxybutanoate is sourced from PubChem (CID 144862909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).