5-[4-[(3-amino-2-pyridinyl)diazenyl]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid

C21H14ClFN8O2 — CID 90887275

About 5-[4-[(3-amino-2-pyridinyl)diazenyl]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid

5-[4-[(3-amino-2-pyridinyl)diazenyl]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid (PubChem CID 90887275) has the molecular formula C21H14ClFN8O2 and a molecular weight of 464.85 g/mol. Its IUPAC name is 5-[4-[(3-amino-2-pyridinyl)diazenyl]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[4-[(3-amino-2-pyridinyl)diazenyl]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid
• PubChem CID: 90887275
• Molecular Formula: C21H14ClFN8O2
• Molecular Weight: 464.85 g/mol
• Exact Mass: 464.09
• IUPAC Name: 5-[4-[(3-amino-2-pyridinyl)diazenyl]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid
• SMILES: Nc1cccnc1/N=N/c1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1cncc(C(=O)O)c1
• InChI: InChI=1S/C21H14ClFN8O2/c22-15-7-13(3-4-16(15)23)28-21-27-10-14(11-6-12(20(32)33)9-25-8-11)18(29-21)30-31-19-17(24)2-1-5-26-19/h1-10H,24H2,(H,32,33)(H,27,28,29)/b31-30+
• InChIKey: VXSFEQLYJRAEKI-NVQSTNCTSA-N
• XLogP: 5.17
• TPSA: 151.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.85
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3-amino-2-pyridinyl)diazenyl]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid?

The IUPAC name of 5-[4-[(3-amino-2-pyridinyl)diazenyl]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid (CID 90887275) is 5-[4-[(3-amino-2-pyridinyl)diazenyl]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for 5-[4-[(3-amino-2-pyridinyl)diazenyl]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid?

The canonical SMILES for 5-[4-[(3-amino-2-pyridinyl)diazenyl]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid is Nc1cccnc1/N=N/c1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1cncc(C(=O)O)c1.

What is the InChIKey of 5-[4-[(3-amino-2-pyridinyl)diazenyl]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid?

The InChIKey is VXSFEQLYJRAEKI-NVQSTNCTSA-N. The full InChI is InChI=1S/C21H14ClFN8O2/c22-15-7-13(3-4-16(15)23)28-21-27-10-14(11-6-12(20(32)33)9-25-8-11)18(29-21)30-31-19-17(24)2-1-5-26-19/h1-10H,24H2,(H,32,33)(H,27,28,29)/b31-30+.

What are the key properties of 5-[4-[(3-amino-2-pyridinyl)diazenyl]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid?

5-[4-[(3-amino-2-pyridinyl)diazenyl]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 464.85 g/mol, XLogP of 5.17, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(3-amino-2-pyridinyl)diazenyl]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 90887275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).