1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[(1-methylpyrazol-4-yl)amino]-3-pyridinyl]ethanone

C21H22N8O2 — CID 166798864

About 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[(1-methylpyrazol-4-yl)amino]-3-pyridinyl]ethanone

1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[(1-methylpyrazol-4-yl)amino]-3-pyridinyl]ethanone (PubChem CID 166798864) has the molecular formula C21H22N8O2 and a molecular weight of 418.46 g/mol. Its IUPAC name is 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[(1-methylpyrazol-4-yl)amino]-3-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[(1-methylpyrazol-4-yl)amino]-3-pyridinyl]ethanone
• PubChem CID: 166798864
• Molecular Formula: C21H22N8O2
• Molecular Weight: 418.46 g/mol
• Exact Mass: 418.19
• IUPAC Name: 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[(1-methylpyrazol-4-yl)amino]-3-pyridinyl]ethanone
• SMILES: COc1c(Nc2cc(Nc3cnn(C)c3)ncc2C(C)=O)cccc1-c1ncn(C)n1
• InChI: InChI=1S/C21H22N8O2/c1-13(30)16-10-22-19(25-14-9-24-28(2)11-14)8-18(16)26-17-7-5-6-15(20(17)31-4)21-23-12-29(3)27-21/h5-12H,1-4H3,(H2,22,25,26)
• InChIKey: OIEPMYWSIJXUAL-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 111.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.46
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[(1-methylpyrazol-4-yl)amino]-3-pyridinyl]ethanone?

The IUPAC name of 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[(1-methylpyrazol-4-yl)amino]-3-pyridinyl]ethanone (CID 166798864) is 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[(1-methylpyrazol-4-yl)amino]-3-pyridinyl]ethanone.

What is the SMILES notation for 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[(1-methylpyrazol-4-yl)amino]-3-pyridinyl]ethanone?

The canonical SMILES for 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[(1-methylpyrazol-4-yl)amino]-3-pyridinyl]ethanone is COc1c(Nc2cc(Nc3cnn(C)c3)ncc2C(C)=O)cccc1-c1ncn(C)n1.

What is the InChIKey of 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[(1-methylpyrazol-4-yl)amino]-3-pyridinyl]ethanone?

The InChIKey is OIEPMYWSIJXUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O2/c1-13(30)16-10-22-19(25-14-9-24-28(2)11-14)8-18(16)26-17-7-5-6-15(20(17)31-4)21-23-12-29(3)27-21/h5-12H,1-4H3,(H2,22,25,26).

What are the key properties of 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[(1-methylpyrazol-4-yl)amino]-3-pyridinyl]ethanone?

1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[(1-methylpyrazol-4-yl)amino]-3-pyridinyl]ethanone has a molecular weight of 418.46 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[(1-methylpyrazol-4-yl)amino]-3-pyridinyl]ethanone is sourced from PubChem (CID 166798864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).