ethanol;3-ethyl-5-piperidin-1-yl-N-[[6-[2-(piperidin-4-ylmethoxy)ethoxy]-3-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine

C29H45N7O3 — CID 171070372

About ethanol;3-ethyl-5-piperidin-1-yl-N-[[6-[2-(piperidin-4-ylmethoxy)ethoxy]-3-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine

ethanol;3-ethyl-5-piperidin-1-yl-N-[[6-[2-(piperidin-4-ylmethoxy)ethoxy]-3-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 171070372) has the molecular formula C29H45N7O3 and a molecular weight of 539.73 g/mol. Its IUPAC name is ethanol;3-ethyl-5-piperidin-1-yl-N-[[6-[2-(piperidin-4-ylmethoxy)ethoxy]-3-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: ethanol;3-ethyl-5-piperidin-1-yl-N-[[6-[2-(piperidin-4-ylmethoxy)ethoxy]-3-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 171070372
• Molecular Formula: C29H45N7O3
• Molecular Weight: 539.73 g/mol
• Exact Mass: 539.36
• IUPAC Name: ethanol;3-ethyl-5-piperidin-1-yl-N-[[6-[2-(piperidin-4-ylmethoxy)ethoxy]-3-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: CCO.CCc1cnn2c(NCc3ccc(OCCOCC4CCNCC4)nc3)cc(N3CCCCC3)nc12
• InChI: InChI=1S/C27H39N7O2.C2H6O/c1-2-23-19-31-34-24(16-25(32-27(23)34)33-12-4-3-5-13-33)29-17-22-6-7-26(30-18-22)36-15-14-35-20-21-8-10-28-11-9-21;1-2-3/h6-7,16,18-19,21,28-29H,2-5,8-15,17,20H2,1H3;3H,2H2,1H3
• InChIKey: OYECEULFOSIIFJ-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 109.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.73
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethanol;3-ethyl-5-piperidin-1-yl-N-[[6-[2-(piperidin-4-ylmethoxy)ethoxy]-3-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of ethanol;3-ethyl-5-piperidin-1-yl-N-[[6-[2-(piperidin-4-ylmethoxy)ethoxy]-3-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 171070372) is ethanol;3-ethyl-5-piperidin-1-yl-N-[[6-[2-(piperidin-4-ylmethoxy)ethoxy]-3-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine.

What is the SMILES notation for ethanol;3-ethyl-5-piperidin-1-yl-N-[[6-[2-(piperidin-4-ylmethoxy)ethoxy]-3-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?

The canonical SMILES for ethanol;3-ethyl-5-piperidin-1-yl-N-[[6-[2-(piperidin-4-ylmethoxy)ethoxy]-3-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine is CCO.CCc1cnn2c(NCc3ccc(OCCOCC4CCNCC4)nc3)cc(N3CCCCC3)nc12.

What is the InChIKey of ethanol;3-ethyl-5-piperidin-1-yl-N-[[6-[2-(piperidin-4-ylmethoxy)ethoxy]-3-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is OYECEULFOSIIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N7O2.C2H6O/c1-2-23-19-31-34-24(16-25(32-27(23)34)33-12-4-3-5-13-33)29-17-22-6-7-26(30-18-22)36-15-14-35-20-21-8-10-28-11-9-21;1-2-3/h6-7,16,18-19,21,28-29H,2-5,8-15,17,20H2,1H3;3H,2H2,1H3.

What are the key properties of ethanol;3-ethyl-5-piperidin-1-yl-N-[[6-[2-(piperidin-4-ylmethoxy)ethoxy]-3-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?

ethanol;3-ethyl-5-piperidin-1-yl-N-[[6-[2-(piperidin-4-ylmethoxy)ethoxy]-3-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 539.73 g/mol, XLogP of 3.68, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethanol;3-ethyl-5-piperidin-1-yl-N-[[6-[2-(piperidin-4-ylmethoxy)ethoxy]-3-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 171070372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).