N-(2-aminophenyl)-5-[[[(Z)-1-(3-fluoroanilino)prop-1-enyl]-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carboxamide

C29H35FN6O2 — CID 89119874

About N-(2-aminophenyl)-5-[[[(Z)-1-(3-fluoroanilino)prop-1-enyl]-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carboxamide

N-(2-aminophenyl)-5-[[[(Z)-1-(3-fluoroanilino)prop-1-enyl]-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carboxamide (PubChem CID 89119874) has the molecular formula C29H35FN6O2 and a molecular weight of 518.64 g/mol. Its IUPAC name is N-(2-aminophenyl)-5-[[[(Z)-1-(3-fluoroanilino)prop-1-enyl]-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-5-[[[(Z)-1-(3-fluoroanilino)prop-1-enyl]-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carboxamide
• PubChem CID: 89119874
• Molecular Formula: C29H35FN6O2
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.28
• IUPAC Name: N-(2-aminophenyl)-5-[[[(Z)-1-(3-fluoroanilino)prop-1-enyl]-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carboxamide
• SMILES: C/C=C(/Nc1cccc(F)c1)N(CCCN1CCOCC1)Cc1ccc(C(=O)Nc2ccccc2N)nc1
• InChI: InChI=1S/C29H35FN6O2/c1-2-28(33-24-8-5-7-23(30)19-24)36(14-6-13-35-15-17-38-18-16-35)21-22-11-12-27(32-20-22)29(37)34-26-10-4-3-9-25(26)31/h2-5,7-12,19-20,33H,6,13-18,21,31H2,1H3,(H,34,37)/b28-2-
• InChIKey: NJXMPDQPYMLUBX-SSTUFRKQSA-N
• XLogP: 4.55
• TPSA: 95.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.64
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-5-[[[(Z)-1-(3-fluoroanilino)prop-1-enyl]-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carboxamide?

The IUPAC name of N-(2-aminophenyl)-5-[[[(Z)-1-(3-fluoroanilino)prop-1-enyl]-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carboxamide (CID 89119874) is N-(2-aminophenyl)-5-[[[(Z)-1-(3-fluoroanilino)prop-1-enyl]-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carboxamide.

What is the SMILES notation for N-(2-aminophenyl)-5-[[[(Z)-1-(3-fluoroanilino)prop-1-enyl]-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carboxamide?

The canonical SMILES for N-(2-aminophenyl)-5-[[[(Z)-1-(3-fluoroanilino)prop-1-enyl]-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carboxamide is C/C=C(/Nc1cccc(F)c1)N(CCCN1CCOCC1)Cc1ccc(C(=O)Nc2ccccc2N)nc1.

What is the InChIKey of N-(2-aminophenyl)-5-[[[(Z)-1-(3-fluoroanilino)prop-1-enyl]-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carboxamide?

The InChIKey is NJXMPDQPYMLUBX-SSTUFRKQSA-N. The full InChI is InChI=1S/C29H35FN6O2/c1-2-28(33-24-8-5-7-23(30)19-24)36(14-6-13-35-15-17-38-18-16-35)21-22-11-12-27(32-20-22)29(37)34-26-10-4-3-9-25(26)31/h2-5,7-12,19-20,33H,6,13-18,21,31H2,1H3,(H,34,37)/b28-2-.

What are the key properties of N-(2-aminophenyl)-5-[[[(Z)-1-(3-fluoroanilino)prop-1-enyl]-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carboxamide?

N-(2-aminophenyl)-5-[[[(Z)-1-(3-fluoroanilino)prop-1-enyl]-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carboxamide has a molecular weight of 518.64 g/mol, XLogP of 4.55, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-5-[[[(Z)-1-(3-fluoroanilino)prop-1-enyl]-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 89119874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).