5-bromo-2-chloropyridine-4-carboxylic acid;7'-(2,2-dimethylpropoxy)-3'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine

C30H27BrClN5O5 — CID 158583019

About 5-bromo-2-chloropyridine-4-carboxylic acid;7'-(2,2-dimethylpropoxy)-3'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine

5-bromo-2-chloropyridine-4-carboxylic acid;7'-(2,2-dimethylpropoxy)-3'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine (PubChem CID 158583019) has the molecular formula C30H27BrClN5O5 and a molecular weight of 652.93 g/mol. Its IUPAC name is 5-bromo-2-chloropyridine-4-carboxylic acid;7'-(2,2-dimethylpropoxy)-3'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine.

Molecular Properties

• Compound Name: 5-bromo-2-chloropyridine-4-carboxylic acid;7'-(2,2-dimethylpropoxy)-3'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
• PubChem CID: 158583019
• Molecular Formula: C30H27BrClN5O5
• Molecular Weight: 652.93 g/mol
• Exact Mass: 651.09
• IUPAC Name: 5-bromo-2-chloropyridine-4-carboxylic acid;7'-(2,2-dimethylpropoxy)-3'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
• SMILES: CC(C)(C)COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cccnc3)ncc1O2.O=C(O)c1cc(Cl)ncc1Br
• InChI: InChI=1S/C24H24N4O3.C6H3BrClNO2/c1-23(2,3)13-29-16-6-7-20-17(9-16)24(14-30-22(25)28-24)18-10-19(27-12-21(18)31-20)15-5-4-8-26-11-15;7-4-2-9-5(8)1-3(4)6(10)11/h4-12H,13-14H2,1-3H3,(H2,25,28);1-2H,(H,10,11)
• InChIKey: HTMDUJKFVUAKND-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 142.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.93
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloropyridine-4-carboxylic acid;7'-(2,2-dimethylpropoxy)-3'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine?

The IUPAC name of 5-bromo-2-chloropyridine-4-carboxylic acid;7'-(2,2-dimethylpropoxy)-3'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine (CID 158583019) is 5-bromo-2-chloropyridine-4-carboxylic acid;7'-(2,2-dimethylpropoxy)-3'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine.

What is the SMILES notation for 5-bromo-2-chloropyridine-4-carboxylic acid;7'-(2,2-dimethylpropoxy)-3'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine?

The canonical SMILES for 5-bromo-2-chloropyridine-4-carboxylic acid;7'-(2,2-dimethylpropoxy)-3'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine is CC(C)(C)COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cccnc3)ncc1O2.O=C(O)c1cc(Cl)ncc1Br.

What is the InChIKey of 5-bromo-2-chloropyridine-4-carboxylic acid;7'-(2,2-dimethylpropoxy)-3'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine?

The InChIKey is HTMDUJKFVUAKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3.C6H3BrClNO2/c1-23(2,3)13-29-16-6-7-20-17(9-16)24(14-30-22(25)28-24)18-10-19(27-12-21(18)31-20)15-5-4-8-26-11-15;7-4-2-9-5(8)1-3(4)6(10)11/h4-12H,13-14H2,1-3H3,(H2,25,28);1-2H,(H,10,11).

What are the key properties of 5-bromo-2-chloropyridine-4-carboxylic acid;7'-(2,2-dimethylpropoxy)-3'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine?

5-bromo-2-chloropyridine-4-carboxylic acid;7'-(2,2-dimethylpropoxy)-3'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine has a molecular weight of 652.93 g/mol, XLogP of 6.46, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-chloropyridine-4-carboxylic acid;7'-(2,2-dimethylpropoxy)-3'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine is sourced from PubChem (CID 158583019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).