1-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-2-phenylcyclopropane-1-carboxamide

C27H25N7O3 — CID 57019058

About 1-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-2-phenylcyclopropane-1-carboxamide

1-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 57019058) has the molecular formula C27H25N7O3 and a molecular weight of 495.54 g/mol. Its IUPAC name is 1-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-2-phenylcyclopropane-1-carboxamide
• PubChem CID: 57019058
• Molecular Formula: C27H25N7O3
• Molecular Weight: 495.54 g/mol
• Exact Mass: 495.20
• IUPAC Name: 1-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-2-phenylcyclopropane-1-carboxamide
• SMILES: NC(=O)C1(c2ccc(-c3ccnc(NCCNc4ccc([N+](=O)[O-])cn4)n3)cc2)CC1c1ccccc1
• InChI: InChI=1S/C27H25N7O3/c28-25(35)27(16-22(27)18-4-2-1-3-5-18)20-8-6-19(7-9-20)23-12-13-30-26(33-23)31-15-14-29-24-11-10-21(17-32-24)34(36)37/h1-13,17,22H,14-16H2,(H2,28,35)(H,29,32)(H,30,31,33)
• InChIKey: WJARWEMSKVQYBY-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 148.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.54
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
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 1-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-2-phenylcyclopropane-1-carboxamide?

The IUPAC name of 1-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-2-phenylcyclopropane-1-carboxamide (CID 57019058) is 1-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-2-phenylcyclopropane-1-carboxamide.

What is the SMILES notation for 1-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-2-phenylcyclopropane-1-carboxamide?

The canonical SMILES for 1-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-2-phenylcyclopropane-1-carboxamide is NC(=O)C1(c2ccc(-c3ccnc(NCCNc4ccc([N+](=O)[O-])cn4)n3)cc2)CC1c1ccccc1.

What is the InChIKey of 1-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-2-phenylcyclopropane-1-carboxamide?

The InChIKey is WJARWEMSKVQYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O3/c28-25(35)27(16-22(27)18-4-2-1-3-5-18)20-8-6-19(7-9-20)23-12-13-30-26(33-23)31-15-14-29-24-11-10-21(17-32-24)34(36)37/h1-13,17,22H,14-16H2,(H2,28,35)(H,29,32)(H,30,31,33).

What are the key properties of 1-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-2-phenylcyclopropane-1-carboxamide?

1-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 495.54 g/mol, XLogP of 3.88, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 57019058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).