2-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]-N-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide

C26H22F3N7O3 — CID 91437260

About 2-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]-N-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide

2-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]-N-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 91437260) has the molecular formula C26H22F3N7O3 and a molecular weight of 537.50 g/mol. Its IUPAC name is 2-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]-N-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]-N-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 91437260
• Molecular Formula: C26H22F3N7O3
• Molecular Weight: 537.50 g/mol
• Exact Mass: 537.17
• IUPAC Name: 2-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]-N-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
• SMILES: O=C(Cc1ccnc(NCCNc2ccc([N+](=O)[O-])cn2)n1)N(c1ccccc1)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C26H22F3N7O3/c27-26(28,29)18-5-4-8-21(15-18)35(20-6-2-1-3-7-20)24(37)16-19-11-12-31-25(34-19)32-14-13-30-23-10-9-22(17-33-23)36(38)39/h1-12,15,17H,13-14,16H2,(H,30,33)(H,31,32,34)
• InChIKey: NQHOJBWOQVOUEU-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 126.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.50
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]-N-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]-N-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide (CID 91437260) is 2-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]-N-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]-N-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]-N-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide is O=C(Cc1ccnc(NCCNc2ccc([N+](=O)[O-])cn2)n1)N(c1ccccc1)c1cccc(C(F)(F)F)c1.

What is the InChIKey of 2-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]-N-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide?

The InChIKey is NQHOJBWOQVOUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N7O3/c27-26(28,29)18-5-4-8-21(15-18)35(20-6-2-1-3-7-20)24(37)16-19-11-12-31-25(34-19)32-14-13-30-23-10-9-22(17-33-23)36(38)39/h1-12,15,17H,13-14,16H2,(H,30,33)(H,31,32,34).

What are the key properties of 2-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]-N-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide?

2-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]-N-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 537.50 g/mol, XLogP of 5.23, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]-N-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 91437260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).