4-[[1-benzyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]methyl]-6-chloro-5-cyanopyridine-2-carboxylic acid

C30H23ClN6O3 — CID 159405380

About 4-[[1-benzyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]methyl]-6-chloro-5-cyanopyridine-2-carboxylic acid

4-[[1-benzyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]methyl]-6-chloro-5-cyanopyridine-2-carboxylic acid (PubChem CID 159405380) has the molecular formula C30H23ClN6O3 and a molecular weight of 551.01 g/mol. Its IUPAC name is 4-[[1-benzyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]methyl]-6-chloro-5-cyanopyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[1-benzyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]methyl]-6-chloro-5-cyanopyridine-2-carboxylic acid
• PubChem CID: 159405380
• Molecular Formula: C30H23ClN6O3
• Molecular Weight: 551.01 g/mol
• Exact Mass: 550.15
• IUPAC Name: 4-[[1-benzyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]methyl]-6-chloro-5-cyanopyridine-2-carboxylic acid
• SMILES: CC(Nc1cc(=O)n(Cc2ccccc2)c2ccc(Cc3cc(C(=O)O)nc(Cl)c3C#N)cc12)c1ncccn1
• InChI: InChI=1S/C30H23ClN6O3/c1-18(29-33-10-5-11-34-29)35-24-15-27(38)37(17-19-6-3-2-4-7-19)26-9-8-20(13-22(24)26)12-21-14-25(30(39)40)36-28(31)23(21)16-32/h2-11,13-15,18,35H,12,17H2,1H3,(H,39,40)
• InChIKey: LNWRVZRTLWHUOP-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 133.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.01
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[1-benzyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]methyl]-6-chloro-5-cyanopyridine-2-carboxylic acid?

The IUPAC name of 4-[[1-benzyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]methyl]-6-chloro-5-cyanopyridine-2-carboxylic acid (CID 159405380) is 4-[[1-benzyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]methyl]-6-chloro-5-cyanopyridine-2-carboxylic acid.

What is the SMILES notation for 4-[[1-benzyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]methyl]-6-chloro-5-cyanopyridine-2-carboxylic acid?

The canonical SMILES for 4-[[1-benzyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]methyl]-6-chloro-5-cyanopyridine-2-carboxylic acid is CC(Nc1cc(=O)n(Cc2ccccc2)c2ccc(Cc3cc(C(=O)O)nc(Cl)c3C#N)cc12)c1ncccn1.

What is the InChIKey of 4-[[1-benzyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]methyl]-6-chloro-5-cyanopyridine-2-carboxylic acid?

The InChIKey is LNWRVZRTLWHUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClN6O3/c1-18(29-33-10-5-11-34-29)35-24-15-27(38)37(17-19-6-3-2-4-7-19)26-9-8-20(13-22(24)26)12-21-14-25(30(39)40)36-28(31)23(21)16-32/h2-11,13-15,18,35H,12,17H2,1H3,(H,39,40).

What are the key properties of 4-[[1-benzyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]methyl]-6-chloro-5-cyanopyridine-2-carboxylic acid?

4-[[1-benzyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]methyl]-6-chloro-5-cyanopyridine-2-carboxylic acid has a molecular weight of 551.01 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-benzyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]methyl]-6-chloro-5-cyanopyridine-2-carboxylic acid is sourced from PubChem (CID 159405380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).