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

C32H27N7O3 — CID 164947956

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

N-[4-(3-ethynylphenyl)-6-[1-[[6-(1-hydroxycyclobutyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-phenoxyacetamide (PubChem CID 164947956) has the molecular formula C32H27N7O3 and a molecular weight of 557.61 g/mol. Its IUPAC name is N-[4-(3-ethynylphenyl)-6-[1-[[6-(1-hydroxycyclobutyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-phenoxyacetamide.

Molecular Properties

• Compound Name: N-[4-(3-ethynylphenyl)-6-[1-[[6-(1-hydroxycyclobutyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-phenoxyacetamide
• PubChem CID: 164947956
• Molecular Formula: C32H27N7O3
• Molecular Weight: 557.61 g/mol
• Exact Mass: 557.22
• IUPAC Name: N-[4-(3-ethynylphenyl)-6-[1-[[6-(1-hydroxycyclobutyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-phenoxyacetamide
• SMILES: C#Cc1cccc(-c2cc(-c3cn(Cc4cccc(C5(O)CCC5)n4)nn3)nc(NC(=O)COc3ccccc3)n2)c1
• InChI: InChI=1S/C32H27N7O3/c1-2-22-9-6-10-23(17-22)26-18-27(35-31(34-26)36-30(40)21-42-25-12-4-3-5-13-25)28-20-39(38-37-28)19-24-11-7-14-29(33-24)32(41)15-8-16-32/h1,3-7,9-14,17-18,20,41H,8,15-16,19,21H2,(H,34,35,36,40)
• InChIKey: NWBPQSZUEYXKLQ-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 127.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.61
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
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-(1-hydroxycyclobutyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-phenoxyacetamide?

The IUPAC name of N-[4-(3-ethynylphenyl)-6-[1-[[6-(1-hydroxycyclobutyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-phenoxyacetamide (CID 164947956) is N-[4-(3-ethynylphenyl)-6-[1-[[6-(1-hydroxycyclobutyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-phenoxyacetamide.

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

The canonical SMILES for N-[4-(3-ethynylphenyl)-6-[1-[[6-(1-hydroxycyclobutyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-phenoxyacetamide is C#Cc1cccc(-c2cc(-c3cn(Cc4cccc(C5(O)CCC5)n4)nn3)nc(NC(=O)COc3ccccc3)n2)c1.

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

The InChIKey is NWBPQSZUEYXKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N7O3/c1-2-22-9-6-10-23(17-22)26-18-27(35-31(34-26)36-30(40)21-42-25-12-4-3-5-13-25)28-20-39(38-37-28)19-24-11-7-14-29(33-24)32(41)15-8-16-32/h1,3-7,9-14,17-18,20,41H,8,15-16,19,21H2,(H,34,35,36,40).

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

N-[4-(3-ethynylphenyl)-6-[1-[[6-(1-hydroxycyclobutyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-phenoxyacetamide has a molecular weight of 557.61 g/mol, XLogP of 4.22, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-ethynylphenyl)-6-[1-[[6-(1-hydroxycyclobutyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-phenoxyacetamide is sourced from PubChem (CID 164947956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).