5-methyl-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-N-pyrimidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine

C₂₁H₂₂N₁₀ — CID 169238054

About 5-methyl-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-N-pyrimidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine

5-methyl-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-N-pyrimidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 169238054) has the molecular formula C₂₁H₂₂N₁₀ and a molecular weight of 414.48 g/mol. Its IUPAC name is 5-methyl-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-N-pyrimidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

• Compound Name: 5-methyl-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-N-pyrimidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
• PubChem CID: 169238054
• Molecular Formula: C₂₁H₂₂N₁₀
• Molecular Weight: 414.48 g/mol
• Exact Mass: 414.20
• IUPAC Name: 5-methyl-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-N-pyrimidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
• SMILES: Cc1c(-c2ccn(C(C)C)n2)cn2nc(-c3nccn3C)nc(Nc3ccncn3)c12
• InChI: InChI=1S/C21H22N10/c1-13(2)30-9-6-16(27-30)15-11-31-18(14(15)3)19(25-17-5-7-22-12-24-17)26-20(28-31)21-23-8-10-29(21)4/h5-13H,1-4H3,(H,22,24,25,26,28)
• InChIKey: CWUKICKMTBAAPQ-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 103.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.48
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-N-pyrimidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine?

The IUPAC name of 5-methyl-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-N-pyrimidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 169238054) is 5-methyl-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-N-pyrimidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine.

What is the SMILES notation for 5-methyl-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-N-pyrimidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine?

The canonical SMILES for 5-methyl-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-N-pyrimidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine is Cc1c(-c2ccn(C(C)C)n2)cn2nc(-c3nccn3C)nc(Nc3ccncn3)c12.

What is the InChIKey of 5-methyl-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-N-pyrimidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine?

The InChIKey is CWUKICKMTBAAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N10/c1-13(2)30-9-6-16(27-30)15-11-31-18(14(15)3)19(25-17-5-7-22-12-24-17)26-20(28-31)21-23-8-10-29(21)4/h5-13H,1-4H3,(H,22,24,25,26,28).

What are the key properties of 5-methyl-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-N-pyrimidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine?

5-methyl-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-N-pyrimidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 414.48 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-N-pyrimidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 169238054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 169238054 — identifiers, structure, computed properties (public domain)

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