ethyl 6-amino-5-bromopyridine-3-carboxylate;ethyl 6-amino-5-(2-cyclopropylethynyl)pyridine-3-carboxylate;ethyl 6-cyclopropyl-7H-cyclopenta[b]pyridine-3-carboxylate;ethyl 2-cyclopropyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridine-5-carboxylate

C54H63BrN8O9 — CID 161412776

About ethyl 6-amino-5-bromopyridine-3-carboxylate;ethyl 6-amino-5-(2-cyclopropylethynyl)pyridine-3-carboxylate;ethyl 6-cyclopropyl-7H-cyclopenta[b]pyridine-3-carboxylate;ethyl 2-cyclopropyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridine-5-carboxylate

ethyl 6-amino-5-bromopyridine-3-carboxylate;ethyl 6-amino-5-(2-cyclopropylethynyl)pyridine-3-carboxylate;ethyl 6-cyclopropyl-7H-cyclopenta[b]pyridine-3-carboxylate;ethyl 2-cyclopropyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 161412776) has the molecular formula C54H63BrN8O9 and a molecular weight of 1048.05 g/mol. Its IUPAC name is ethyl 6-amino-5-bromopyridine-3-carboxylate;ethyl 6-amino-5-(2-cyclopropylethynyl)pyridine-3-carboxylate;ethyl 6-cyclopropyl-7H-cyclopenta[b]pyridine-3-carboxylate;ethyl 2-cyclopropyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-amino-5-bromopyridine-3-carboxylate;ethyl 6-amino-5-(2-cyclopropylethynyl)pyridine-3-carboxylate;ethyl 6-cyclopropyl-7H-cyclopenta[b]pyridine-3-carboxylate;ethyl 2-cyclopropyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridine-5-carboxylate
• PubChem CID: 161412776
• Molecular Formula: C54H63BrN8O9
• Molecular Weight: 1048.05 g/mol
• Exact Mass: 1046.39
• IUPAC Name: ethyl 6-amino-5-bromopyridine-3-carboxylate;ethyl 6-amino-5-(2-cyclopropylethynyl)pyridine-3-carboxylate;ethyl 6-cyclopropyl-7H-cyclopenta[b]pyridine-3-carboxylate;ethyl 2-cyclopropyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridine-5-carboxylate
• SMILES: CCOC(=O)c1cnc(N)c(Br)c1.CCOC(=O)c1cnc(N)c(C#CC2CC2)c1.CCOC(=O)c1cnc2c(c1)C=C(C1CC1)C2.CCOC(=O)c1cnc2c(c1)cc(C1CC1)n2CCN1CCOCC1
• InChI: InChI=1S/C19H25N3O3.C14H15NO2.C13H14N2O2.C8H9BrN2O2/c1-2-25-19(23)16-11-15-12-17(14-3-4-14)22(18(15)20-13-16)6-5-21-7-9-24-10-8-21;1-2-17-14(16)12-6-11-5-10(9-3-4-9)7-13(11)15-8-12;1-2-17-13(16)11-7-10(12(14)15-8-11)6-5-9-3-4-9;1-2-13-8(12)5-3-6(9)7(10)11-4-5/h11-14H,2-10H2,1H3;5-6,8-9H,2-4,7H2,1H3;7-9H,2-4H2,1H3,(H2,14,15);3-4H,2H2,1H3,(H2,10,11)
• InChIKey: VVRRVKUXBYSJFC-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 226.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1048.05
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-bromopyridine-3-carboxylate;ethyl 6-amino-5-(2-cyclopropylethynyl)pyridine-3-carboxylate;ethyl 6-cyclopropyl-7H-cyclopenta[b]pyridine-3-carboxylate;ethyl 2-cyclopropyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridine-5-carboxylate?

The IUPAC name of ethyl 6-amino-5-bromopyridine-3-carboxylate;ethyl 6-amino-5-(2-cyclopropylethynyl)pyridine-3-carboxylate;ethyl 6-cyclopropyl-7H-cyclopenta[b]pyridine-3-carboxylate;ethyl 2-cyclopropyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridine-5-carboxylate (CID 161412776) is ethyl 6-amino-5-bromopyridine-3-carboxylate;ethyl 6-amino-5-(2-cyclopropylethynyl)pyridine-3-carboxylate;ethyl 6-cyclopropyl-7H-cyclopenta[b]pyridine-3-carboxylate;ethyl 2-cyclopropyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridine-5-carboxylate.

What is the SMILES notation for ethyl 6-amino-5-bromopyridine-3-carboxylate;ethyl 6-amino-5-(2-cyclopropylethynyl)pyridine-3-carboxylate;ethyl 6-cyclopropyl-7H-cyclopenta[b]pyridine-3-carboxylate;ethyl 2-cyclopropyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridine-5-carboxylate?

The canonical SMILES for ethyl 6-amino-5-bromopyridine-3-carboxylate;ethyl 6-amino-5-(2-cyclopropylethynyl)pyridine-3-carboxylate;ethyl 6-cyclopropyl-7H-cyclopenta[b]pyridine-3-carboxylate;ethyl 2-cyclopropyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1cnc(N)c(Br)c1.CCOC(=O)c1cnc(N)c(C#CC2CC2)c1.CCOC(=O)c1cnc2c(c1)C=C(C1CC1)C2.CCOC(=O)c1cnc2c(c1)cc(C1CC1)n2CCN1CCOCC1.

What is the InChIKey of ethyl 6-amino-5-bromopyridine-3-carboxylate;ethyl 6-amino-5-(2-cyclopropylethynyl)pyridine-3-carboxylate;ethyl 6-cyclopropyl-7H-cyclopenta[b]pyridine-3-carboxylate;ethyl 2-cyclopropyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridine-5-carboxylate?

The InChIKey is VVRRVKUXBYSJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3.C14H15NO2.C13H14N2O2.C8H9BrN2O2/c1-2-25-19(23)16-11-15-12-17(14-3-4-14)22(18(15)20-13-16)6-5-21-7-9-24-10-8-21;1-2-17-14(16)12-6-11-5-10(9-3-4-9)7-13(11)15-8-12;1-2-17-13(16)11-7-10(12(14)15-8-11)6-5-9-3-4-9;1-2-13-8(12)5-3-6(9)7(10)11-4-5/h11-14H,2-10H2,1H3;5-6,8-9H,2-4,7H2,1H3;7-9H,2-4H2,1H3,(H2,14,15);3-4H,2H2,1H3,(H2,10,11).

What are the key properties of ethyl 6-amino-5-bromopyridine-3-carboxylate;ethyl 6-amino-5-(2-cyclopropylethynyl)pyridine-3-carboxylate;ethyl 6-cyclopropyl-7H-cyclopenta[b]pyridine-3-carboxylate;ethyl 2-cyclopropyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridine-5-carboxylate?

ethyl 6-amino-5-bromopyridine-3-carboxylate;ethyl 6-amino-5-(2-cyclopropylethynyl)pyridine-3-carboxylate;ethyl 6-cyclopropyl-7H-cyclopenta[b]pyridine-3-carboxylate;ethyl 2-cyclopropyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 1048.05 g/mol, XLogP of 8.24, 13 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-amino-5-bromopyridine-3-carboxylate;ethyl 6-amino-5-(2-cyclopropylethynyl)pyridine-3-carboxylate;ethyl 6-cyclopropyl-7H-cyclopenta[b]pyridine-3-carboxylate;ethyl 2-cyclopropyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 161412776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).