ethyl 3-cyclobutyl-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate

C28H31N5O3 — CID 126741549

About ethyl 3-cyclobutyl-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate

ethyl 3-cyclobutyl-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 126741549) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is ethyl 3-cyclobutyl-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-cyclobutyl-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
• PubChem CID: 126741549
• Molecular Formula: C28H31N5O3
• Molecular Weight: 485.59 g/mol
• Exact Mass: 485.24
• IUPAC Name: ethyl 3-cyclobutyl-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
• SMILES: CCOC(=O)c1cc(-c2ccc(N(C)CCOC)nc2)c2c(C3CCC3)nn(-c3ccccc3)c2n1
• InChI: InChI=1S/C28H31N5O3/c1-4-36-28(34)23-17-22(20-13-14-24(29-18-20)32(2)15-16-35-3)25-26(19-9-8-10-19)31-33(27(25)30-23)21-11-6-5-7-12-21/h5-7,11-14,17-19H,4,8-10,15-16H2,1-3H3
• InChIKey: KWLJYTSNPRAFNF-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 82.37 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.59
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclobutyl-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate?

The IUPAC name of ethyl 3-cyclobutyl-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate (CID 126741549) is ethyl 3-cyclobutyl-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate.

What is the SMILES notation for ethyl 3-cyclobutyl-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate?

The canonical SMILES for ethyl 3-cyclobutyl-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate is CCOC(=O)c1cc(-c2ccc(N(C)CCOC)nc2)c2c(C3CCC3)nn(-c3ccccc3)c2n1.

What is the InChIKey of ethyl 3-cyclobutyl-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate?

The InChIKey is KWLJYTSNPRAFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-4-36-28(34)23-17-22(20-13-14-24(29-18-20)32(2)15-16-35-3)25-26(19-9-8-10-19)31-33(27(25)30-23)21-11-6-5-7-12-21/h5-7,11-14,17-19H,4,8-10,15-16H2,1-3H3.

What are the key properties of ethyl 3-cyclobutyl-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate?

ethyl 3-cyclobutyl-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 485.59 g/mol, XLogP of 5.01, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-cyclobutyl-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126741549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).