ethyl 3-cyclobutyl-4-[6-(3-methoxypropylamino)-3-pyridinyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate

C28H31N5O3 — CID 126741547

About ethyl 3-cyclobutyl-4-[6-(3-methoxypropylamino)-3-pyridinyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate

ethyl 3-cyclobutyl-4-[6-(3-methoxypropylamino)-3-pyridinyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 126741547) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is ethyl 3-cyclobutyl-4-[6-(3-methoxypropylamino)-3-pyridinyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-cyclobutyl-4-[6-(3-methoxypropylamino)-3-pyridinyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
• PubChem CID: 126741547
• Molecular Formula: C28H31N5O3
• Molecular Weight: 485.59 g/mol
• Exact Mass: 485.24
• IUPAC Name: ethyl 3-cyclobutyl-4-[6-(3-methoxypropylamino)-3-pyridinyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
• SMILES: CCOC(=O)c1cc(-c2ccc(NCCCOC)nc2)c2c(C3CCC3)nn(-c3ccccc3)c2n1
• InChI: InChI=1S/C28H31N5O3/c1-3-36-28(34)23-17-22(20-13-14-24(30-18-20)29-15-8-16-35-2)25-26(19-9-7-10-19)32-33(27(25)31-23)21-11-5-4-6-12-21/h4-6,11-14,17-19H,3,7-10,15-16H2,1-2H3,(H,29,30)
• InChIKey: OEQSCTUXGFRIMY-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.59
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclobutyl-4-[6-(3-methoxypropylamino)-3-pyridinyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate?

The IUPAC name of ethyl 3-cyclobutyl-4-[6-(3-methoxypropylamino)-3-pyridinyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate (CID 126741547) is ethyl 3-cyclobutyl-4-[6-(3-methoxypropylamino)-3-pyridinyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate.

What is the SMILES notation for ethyl 3-cyclobutyl-4-[6-(3-methoxypropylamino)-3-pyridinyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate?

The canonical SMILES for ethyl 3-cyclobutyl-4-[6-(3-methoxypropylamino)-3-pyridinyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate is CCOC(=O)c1cc(-c2ccc(NCCCOC)nc2)c2c(C3CCC3)nn(-c3ccccc3)c2n1.

What is the InChIKey of ethyl 3-cyclobutyl-4-[6-(3-methoxypropylamino)-3-pyridinyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate?

The InChIKey is OEQSCTUXGFRIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-3-36-28(34)23-17-22(20-13-14-24(30-18-20)29-15-8-16-35-2)25-26(19-9-7-10-19)32-33(27(25)31-23)21-11-5-4-6-12-21/h4-6,11-14,17-19H,3,7-10,15-16H2,1-2H3,(H,29,30).

What are the key properties of ethyl 3-cyclobutyl-4-[6-(3-methoxypropylamino)-3-pyridinyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate?

ethyl 3-cyclobutyl-4-[6-(3-methoxypropylamino)-3-pyridinyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 485.59 g/mol, XLogP of 5.38, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-cyclobutyl-4-[6-(3-methoxypropylamino)-3-pyridinyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126741547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).