2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-2-pyrimidin-5-ylacetamide

C26H24ClN7O3 — CID 168791151

About 2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-2-pyrimidin-5-ylacetamide

2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-2-pyrimidin-5-ylacetamide (PubChem CID 168791151) has the molecular formula C26H24ClN7O3 and a molecular weight of 517.98 g/mol. Its IUPAC name is 2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-2-pyrimidin-5-ylacetamide.

Molecular Properties

• Compound Name: 2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-2-pyrimidin-5-ylacetamide
• PubChem CID: 168791151
• Molecular Formula: C26H24ClN7O3
• Molecular Weight: 517.98 g/mol
• Exact Mass: 517.16
• IUPAC Name: 2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-2-pyrimidin-5-ylacetamide
• SMILES: Cc1cn(C23CC(NC(=O)C(c4cncnc4)N(C(=O)CCl)c4ccc(-c5cnco5)cc4)(C2)C3)cn1
• InChI: InChI=1S/C26H24ClN7O3/c1-17-10-33(15-31-17)26-11-25(12-26,13-26)32-24(36)23(19-7-28-14-29-8-19)34(22(35)6-27)20-4-2-18(3-5-20)21-9-30-16-37-21/h2-5,7-10,14-16,23H,6,11-13H2,1H3,(H,32,36)
• InChIKey: JFMRPIDHXPDWIX-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 119.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.98
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-2-pyrimidin-5-ylacetamide?

The IUPAC name of 2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-2-pyrimidin-5-ylacetamide (CID 168791151) is 2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-2-pyrimidin-5-ylacetamide.

What is the SMILES notation for 2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-2-pyrimidin-5-ylacetamide?

The canonical SMILES for 2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-2-pyrimidin-5-ylacetamide is Cc1cn(C23CC(NC(=O)C(c4cncnc4)N(C(=O)CCl)c4ccc(-c5cnco5)cc4)(C2)C3)cn1.

What is the InChIKey of 2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-2-pyrimidin-5-ylacetamide?

The InChIKey is JFMRPIDHXPDWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN7O3/c1-17-10-33(15-31-17)26-11-25(12-26,13-26)32-24(36)23(19-7-28-14-29-8-19)34(22(35)6-27)20-4-2-18(3-5-20)21-9-30-16-37-21/h2-5,7-10,14-16,23H,6,11-13H2,1H3,(H,32,36).

What are the key properties of 2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-2-pyrimidin-5-ylacetamide?

2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-2-pyrimidin-5-ylacetamide has a molecular weight of 517.98 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-2-pyrimidin-5-ylacetamide is sourced from PubChem (CID 168791151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).