[2-[[5-[[(3-fluoro-4-phosphanylphenyl)carbamoyl-(5-morpholin-4-ylpentyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamic acid

C30H36FN6O5P — CID 145488757

About [2-[[5-[[(3-fluoro-4-phosphanylphenyl)carbamoyl-(5-morpholin-4-ylpentyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamic acid

[2-[[5-[[(3-fluoro-4-phosphanylphenyl)carbamoyl-(5-morpholin-4-ylpentyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamic acid (PubChem CID 145488757) has the molecular formula C30H36FN6O5P and a molecular weight of 610.63 g/mol. Its IUPAC name is [2-[[5-[[(3-fluoro-4-phosphanylphenyl)carbamoyl-(5-morpholin-4-ylpentyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamic acid.

Molecular Properties

• Compound Name: [2-[[5-[[(3-fluoro-4-phosphanylphenyl)carbamoyl-(5-morpholin-4-ylpentyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamic acid
• PubChem CID: 145488757
• Molecular Formula: C30H36FN6O5P
• Molecular Weight: 610.63 g/mol
• Exact Mass: 610.25
• IUPAC Name: [2-[[5-[[(3-fluoro-4-phosphanylphenyl)carbamoyl-(5-morpholin-4-ylpentyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamic acid
• SMILES: O=C(O)Nc1ccccc1NC(=O)c1ccc(CN(CCCCCN2CCOCC2)C(=O)Nc2ccc(P)c(F)c2)cn1
• InChI: InChI=1S/C30H36FN6O5P/c31-23-18-22(9-11-27(23)43)33-29(39)37(13-5-1-4-12-36-14-16-42-17-15-36)20-21-8-10-26(32-19-21)28(38)34-24-6-2-3-7-25(24)35-30(40)41/h2-3,6-11,18-19,35H,1,4-5,12-17,20,43H2,(H,33,39)(H,34,38)(H,40,41)
• InChIKey: RPLICRUBMOIVJX-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 136.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.63
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[5-[[(3-fluoro-4-phosphanylphenyl)carbamoyl-(5-morpholin-4-ylpentyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamic acid?

The IUPAC name of [2-[[5-[[(3-fluoro-4-phosphanylphenyl)carbamoyl-(5-morpholin-4-ylpentyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamic acid (CID 145488757) is [2-[[5-[[(3-fluoro-4-phosphanylphenyl)carbamoyl-(5-morpholin-4-ylpentyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamic acid.

What is the SMILES notation for [2-[[5-[[(3-fluoro-4-phosphanylphenyl)carbamoyl-(5-morpholin-4-ylpentyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamic acid?

The canonical SMILES for [2-[[5-[[(3-fluoro-4-phosphanylphenyl)carbamoyl-(5-morpholin-4-ylpentyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamic acid is O=C(O)Nc1ccccc1NC(=O)c1ccc(CN(CCCCCN2CCOCC2)C(=O)Nc2ccc(P)c(F)c2)cn1.

What is the InChIKey of [2-[[5-[[(3-fluoro-4-phosphanylphenyl)carbamoyl-(5-morpholin-4-ylpentyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamic acid?

The InChIKey is RPLICRUBMOIVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN6O5P/c31-23-18-22(9-11-27(23)43)33-29(39)37(13-5-1-4-12-36-14-16-42-17-15-36)20-21-8-10-26(32-19-21)28(38)34-24-6-2-3-7-25(24)35-30(40)41/h2-3,6-11,18-19,35H,1,4-5,12-17,20,43H2,(H,33,39)(H,34,38)(H,40,41).

What are the key properties of [2-[[5-[[(3-fluoro-4-phosphanylphenyl)carbamoyl-(5-morpholin-4-ylpentyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamic acid?

[2-[[5-[[(3-fluoro-4-phosphanylphenyl)carbamoyl-(5-morpholin-4-ylpentyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamic acid has a molecular weight of 610.63 g/mol, XLogP of 4.60, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[5-[[(3-fluoro-4-phosphanylphenyl)carbamoyl-(5-morpholin-4-ylpentyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamic acid is sourced from PubChem (CID 145488757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).