[1-[4-[[6-(2-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid

C26H28N6O5 — CID 71138864

About [1-[4-[[6-(2-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid

[1-[4-[[6-(2-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid (PubChem CID 71138864) has the molecular formula C26H28N6O5 and a molecular weight of 504.55 g/mol. Its IUPAC name is [1-[4-[[6-(2-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid.

Molecular Properties

• Compound Name: [1-[4-[[6-(2-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid
• PubChem CID: 71138864
• Molecular Formula: C26H28N6O5
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.21
• IUPAC Name: [1-[4-[[6-(2-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid
• SMILES: O=C(O)NC1(c2ccc(Nc3nc(Nc4ccccc4N4CCOCC4)ccc3[N+](=O)[O-])cc2)CCC1
• InChI: InChI=1S/C26H28N6O5/c33-25(34)30-26(12-3-13-26)18-6-8-19(9-7-18)27-24-22(32(35)36)10-11-23(29-24)28-20-4-1-2-5-21(20)31-14-16-37-17-15-31/h1-2,4-11,30H,3,12-17H2,(H,33,34)(H2,27,28,29)
• InChIKey: IGNDMJVFSROIIX-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 141.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-[[6-(2-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid?

The IUPAC name of [1-[4-[[6-(2-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid (CID 71138864) is [1-[4-[[6-(2-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid.

What is the SMILES notation for [1-[4-[[6-(2-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid?

The canonical SMILES for [1-[4-[[6-(2-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid is O=C(O)NC1(c2ccc(Nc3nc(Nc4ccccc4N4CCOCC4)ccc3[N+](=O)[O-])cc2)CCC1.

What is the InChIKey of [1-[4-[[6-(2-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid?

The InChIKey is IGNDMJVFSROIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O5/c33-25(34)30-26(12-3-13-26)18-6-8-19(9-7-18)27-24-22(32(35)36)10-11-23(29-24)28-20-4-1-2-5-21(20)31-14-16-37-17-15-31/h1-2,4-11,30H,3,12-17H2,(H,33,34)(H2,27,28,29).

What are the key properties of [1-[4-[[6-(2-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid?

[1-[4-[[6-(2-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid has a molecular weight of 504.55 g/mol, XLogP of 4.96, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[[6-(2-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid is sourced from PubChem (CID 71138864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).