4-[[(1R)-1-cyclohexylethyl]amino]-1-ethyl-N-[3-(2-methylpiperidin-1-yl)propyl]pyrazolo[3,4-b]pyridine-5-carboxamide

C26H42N6O — CID 70239148

About 4-[[(1R)-1-cyclohexylethyl]amino]-1-ethyl-N-[3-(2-methylpiperidin-1-yl)propyl]pyrazolo[3,4-b]pyridine-5-carboxamide

4-[[(1R)-1-cyclohexylethyl]amino]-1-ethyl-N-[3-(2-methylpiperidin-1-yl)propyl]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 70239148) has the molecular formula C26H42N6O and a molecular weight of 454.66 g/mol. Its IUPAC name is 4-[[(1R)-1-cyclohexylethyl]amino]-1-ethyl-N-[3-(2-methylpiperidin-1-yl)propyl]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[[(1R)-1-cyclohexylethyl]amino]-1-ethyl-N-[3-(2-methylpiperidin-1-yl)propyl]pyrazolo[3,4-b]pyridine-5-carboxamide
• PubChem CID: 70239148
• Molecular Formula: C26H42N6O
• Molecular Weight: 454.66 g/mol
• Exact Mass: 454.34
• IUPAC Name: 4-[[(1R)-1-cyclohexylethyl]amino]-1-ethyl-N-[3-(2-methylpiperidin-1-yl)propyl]pyrazolo[3,4-b]pyridine-5-carboxamide
• SMILES: CCn1ncc2c(N[C@H](C)C3CCCCC3)c(C(=O)NCCCN3CCCCC3C)cnc21
• InChI: InChI=1S/C26H42N6O/c1-4-32-25-22(18-29-32)24(30-20(3)21-12-6-5-7-13-21)23(17-28-25)26(33)27-14-10-16-31-15-9-8-11-19(31)2/h17-21H,4-16H2,1-3H3,(H,27,33)(H,28,30)/t19?,20-/m1/s1
• InChIKey: WMUGMWYWSSMNGA-GFOWMXPYSA-N
• XLogP: 4.83
• TPSA: 75.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.66
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-cyclohexylethyl]amino]-1-ethyl-N-[3-(2-methylpiperidin-1-yl)propyl]pyrazolo[3,4-b]pyridine-5-carboxamide?

The IUPAC name of 4-[[(1R)-1-cyclohexylethyl]amino]-1-ethyl-N-[3-(2-methylpiperidin-1-yl)propyl]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 70239148) is 4-[[(1R)-1-cyclohexylethyl]amino]-1-ethyl-N-[3-(2-methylpiperidin-1-yl)propyl]pyrazolo[3,4-b]pyridine-5-carboxamide.

What is the SMILES notation for 4-[[(1R)-1-cyclohexylethyl]amino]-1-ethyl-N-[3-(2-methylpiperidin-1-yl)propyl]pyrazolo[3,4-b]pyridine-5-carboxamide?

The canonical SMILES for 4-[[(1R)-1-cyclohexylethyl]amino]-1-ethyl-N-[3-(2-methylpiperidin-1-yl)propyl]pyrazolo[3,4-b]pyridine-5-carboxamide is CCn1ncc2c(N[C@H](C)C3CCCCC3)c(C(=O)NCCCN3CCCCC3C)cnc21.

What is the InChIKey of 4-[[(1R)-1-cyclohexylethyl]amino]-1-ethyl-N-[3-(2-methylpiperidin-1-yl)propyl]pyrazolo[3,4-b]pyridine-5-carboxamide?

The InChIKey is WMUGMWYWSSMNGA-GFOWMXPYSA-N. The full InChI is InChI=1S/C26H42N6O/c1-4-32-25-22(18-29-32)24(30-20(3)21-12-6-5-7-13-21)23(17-28-25)26(33)27-14-10-16-31-15-9-8-11-19(31)2/h17-21H,4-16H2,1-3H3,(H,27,33)(H,28,30)/t19?,20-/m1/s1.

What are the key properties of 4-[[(1R)-1-cyclohexylethyl]amino]-1-ethyl-N-[3-(2-methylpiperidin-1-yl)propyl]pyrazolo[3,4-b]pyridine-5-carboxamide?

4-[[(1R)-1-cyclohexylethyl]amino]-1-ethyl-N-[3-(2-methylpiperidin-1-yl)propyl]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 454.66 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R)-1-cyclohexylethyl]amino]-1-ethyl-N-[3-(2-methylpiperidin-1-yl)propyl]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 70239148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).