3-cyclobutyl-1-[2-(3,6-dihydro-2H-pyran-4-yl)-4-pyridinyl]-5-ethyl-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid

C32H40N6O4 — CID 126752458

About 3-cyclobutyl-1-[2-(3,6-dihydro-2H-pyran-4-yl)-4-pyridinyl]-5-ethyl-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid

3-cyclobutyl-1-[2-(3,6-dihydro-2H-pyran-4-yl)-4-pyridinyl]-5-ethyl-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126752458) has the molecular formula C32H40N6O4 and a molecular weight of 572.71 g/mol. Its IUPAC name is 3-cyclobutyl-1-[2-(3,6-dihydro-2H-pyran-4-yl)-4-pyridinyl]-5-ethyl-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-cyclobutyl-1-[2-(3,6-dihydro-2H-pyran-4-yl)-4-pyridinyl]-5-ethyl-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid
• PubChem CID: 126752458
• Molecular Formula: C32H40N6O4
• Molecular Weight: 572.71 g/mol
• Exact Mass: 572.31
• IUPAC Name: 3-cyclobutyl-1-[2-(3,6-dihydro-2H-pyran-4-yl)-4-pyridinyl]-5-ethyl-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid
• SMILES: CCc1c(C(=O)O)nc2c(c(C3CCC3)nn2-c2ccnc(C3=CCOCC3)c2)c1N1CCC(N2CCOCC2)CC1
• InChI: InChI=1S/C32H40N6O4/c1-2-25-29(32(39)40)34-31-27(30(25)37-12-7-23(8-13-37)36-14-18-42-19-15-36)28(22-4-3-5-22)35-38(31)24-6-11-33-26(20-24)21-9-16-41-17-10-21/h6,9,11,20,22-23H,2-5,7-8,10,12-19H2,1H3,(H,39,40)
• InChIKey: VFKLTAHWNSQFOF-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 105.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.71
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-1-[2-(3,6-dihydro-2H-pyran-4-yl)-4-pyridinyl]-5-ethyl-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid?

The IUPAC name of 3-cyclobutyl-1-[2-(3,6-dihydro-2H-pyran-4-yl)-4-pyridinyl]-5-ethyl-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126752458) is 3-cyclobutyl-1-[2-(3,6-dihydro-2H-pyran-4-yl)-4-pyridinyl]-5-ethyl-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid.

What is the SMILES notation for 3-cyclobutyl-1-[2-(3,6-dihydro-2H-pyran-4-yl)-4-pyridinyl]-5-ethyl-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid?

The canonical SMILES for 3-cyclobutyl-1-[2-(3,6-dihydro-2H-pyran-4-yl)-4-pyridinyl]-5-ethyl-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid is CCc1c(C(=O)O)nc2c(c(C3CCC3)nn2-c2ccnc(C3=CCOCC3)c2)c1N1CCC(N2CCOCC2)CC1.

What is the InChIKey of 3-cyclobutyl-1-[2-(3,6-dihydro-2H-pyran-4-yl)-4-pyridinyl]-5-ethyl-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid?

The InChIKey is VFKLTAHWNSQFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O4/c1-2-25-29(32(39)40)34-31-27(30(25)37-12-7-23(8-13-37)36-14-18-42-19-15-36)28(22-4-3-5-22)35-38(31)24-6-11-33-26(20-24)21-9-16-41-17-10-21/h6,9,11,20,22-23H,2-5,7-8,10,12-19H2,1H3,(H,39,40).

What are the key properties of 3-cyclobutyl-1-[2-(3,6-dihydro-2H-pyran-4-yl)-4-pyridinyl]-5-ethyl-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid?

3-cyclobutyl-1-[2-(3,6-dihydro-2H-pyran-4-yl)-4-pyridinyl]-5-ethyl-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 572.71 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclobutyl-1-[2-(3,6-dihydro-2H-pyran-4-yl)-4-pyridinyl]-5-ethyl-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126752458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).