2-[2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]ethynyl]-1,5-naphthyridine

C27H23N7O2 — CID 71548519

About 2-[2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]ethynyl]-1,5-naphthyridine

2-[2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]ethynyl]-1,5-naphthyridine (PubChem CID 71548519) has the molecular formula C27H23N7O2 and a molecular weight of 477.53 g/mol. Its IUPAC name is 2-[2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]ethynyl]-1,5-naphthyridine.

Molecular Properties

• Compound Name: 2-[2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]ethynyl]-1,5-naphthyridine
• PubChem CID: 71548519
• Molecular Formula: C27H23N7O2
• Molecular Weight: 477.53 g/mol
• Exact Mass: 477.19
• IUPAC Name: 2-[2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]ethynyl]-1,5-naphthyridine
• SMILES: COc1ccc(Cc2nc(C)nn2-c2cc(C#Cc3ccc4ncccc4n3)nc(C)n2)cc1OC
• InChI: InChI=1S/C27H23N7O2/c1-17-29-21(9-8-20-10-11-22-23(32-20)6-5-13-28-22)16-27(30-17)34-26(31-18(2)33-34)15-19-7-12-24(35-3)25(14-19)36-4/h5-7,10-14,16H,15H2,1-4H3
• InChIKey: DXXDDJJUYHABTH-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 100.73 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.53
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]ethynyl]-1,5-naphthyridine?

The IUPAC name of 2-[2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]ethynyl]-1,5-naphthyridine (CID 71548519) is 2-[2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]ethynyl]-1,5-naphthyridine.

What is the SMILES notation for 2-[2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]ethynyl]-1,5-naphthyridine?

The canonical SMILES for 2-[2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]ethynyl]-1,5-naphthyridine is COc1ccc(Cc2nc(C)nn2-c2cc(C#Cc3ccc4ncccc4n3)nc(C)n2)cc1OC.

What is the InChIKey of 2-[2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]ethynyl]-1,5-naphthyridine?

The InChIKey is DXXDDJJUYHABTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N7O2/c1-17-29-21(9-8-20-10-11-22-23(32-20)6-5-13-28-22)16-27(30-17)34-26(31-18(2)33-34)15-19-7-12-24(35-3)25(14-19)36-4/h5-7,10-14,16H,15H2,1-4H3.

What are the key properties of 2-[2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]ethynyl]-1,5-naphthyridine?

2-[2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]ethynyl]-1,5-naphthyridine has a molecular weight of 477.53 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]ethynyl]-1,5-naphthyridine is sourced from PubChem (CID 71548519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).