N-[4-(3-ethynylphenyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methoxyacetamide

C25H23N7O3 — CID 165066712

About N-[4-(3-ethynylphenyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methoxyacetamide

N-[4-(3-ethynylphenyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methoxyacetamide (PubChem CID 165066712) has the molecular formula C25H23N7O3 and a molecular weight of 469.51 g/mol. Its IUPAC name is N-[4-(3-ethynylphenyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: N-[4-(3-ethynylphenyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methoxyacetamide
• PubChem CID: 165066712
• Molecular Formula: C25H23N7O3
• Molecular Weight: 469.51 g/mol
• Exact Mass: 469.19
• IUPAC Name: N-[4-(3-ethynylphenyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methoxyacetamide
• SMILES: C#Cc1cccc(-c2cc(-c3cn(Cc4cccc(COC)n4)nn3)nc(NC(=O)COC)n2)c1
• InChI: InChI=1S/C25H23N7O3/c1-4-17-7-5-8-18(11-17)21-12-22(28-25(27-21)29-24(33)16-35-3)23-14-32(31-30-23)13-19-9-6-10-20(26-19)15-34-2/h1,5-12,14H,13,15-16H2,2-3H3,(H,27,28,29,33)
• InChIKey: ZOSQHKUZMRZOHM-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 116.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.51
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
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 N-[4-(3-ethynylphenyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methoxyacetamide?

The IUPAC name of N-[4-(3-ethynylphenyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methoxyacetamide (CID 165066712) is N-[4-(3-ethynylphenyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methoxyacetamide.

What is the SMILES notation for N-[4-(3-ethynylphenyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methoxyacetamide?

The canonical SMILES for N-[4-(3-ethynylphenyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methoxyacetamide is C#Cc1cccc(-c2cc(-c3cn(Cc4cccc(COC)n4)nn3)nc(NC(=O)COC)n2)c1.

What is the InChIKey of N-[4-(3-ethynylphenyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methoxyacetamide?

The InChIKey is ZOSQHKUZMRZOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O3/c1-4-17-7-5-8-18(11-17)21-12-22(28-25(27-21)29-24(33)16-35-3)23-14-32(31-30-23)13-19-9-6-10-20(26-19)15-34-2/h1,5-12,14H,13,15-16H2,2-3H3,(H,27,28,29,33).

What are the key properties of N-[4-(3-ethynylphenyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methoxyacetamide?

N-[4-(3-ethynylphenyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methoxyacetamide has a molecular weight of 469.51 g/mol, XLogP of 2.56, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-ethynylphenyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methoxyacetamide is sourced from PubChem (CID 165066712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).