tert-butyl 4-[3-[[5-[[(3-ethyl-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-2-pyridinyl]oxy]propyl]piperazine-1-carboxylate

C31H46N8O3 — CID 171081083

About tert-butyl 4-[3-[[5-[[(3-ethyl-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-2-pyridinyl]oxy]propyl]piperazine-1-carboxylate

tert-butyl 4-[3-[[5-[[(3-ethyl-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-2-pyridinyl]oxy]propyl]piperazine-1-carboxylate (PubChem CID 171081083) has the molecular formula C31H46N8O3 and a molecular weight of 578.76 g/mol. Its IUPAC name is tert-butyl 4-[3-[[5-[[(3-ethyl-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-2-pyridinyl]oxy]propyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[5-[[(3-ethyl-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-2-pyridinyl]oxy]propyl]piperazine-1-carboxylate
• PubChem CID: 171081083
• Molecular Formula: C31H46N8O3
• Molecular Weight: 578.76 g/mol
• Exact Mass: 578.37
• IUPAC Name: tert-butyl 4-[3-[[5-[[(3-ethyl-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-2-pyridinyl]oxy]propyl]piperazine-1-carboxylate
• SMILES: CCc1cnn2c(NCc3ccc(OCCCN4CCN(C(=O)OC(C)(C)C)CC4)nc3)cc(N3CCCCC3)nc12
• InChI: InChI=1S/C31H46N8O3/c1-5-25-23-34-39-26(20-27(35-29(25)39)37-13-7-6-8-14-37)32-21-24-10-11-28(33-22-24)41-19-9-12-36-15-17-38(18-16-36)30(40)42-31(2,3)4/h10-11,20,22-23,32H,5-9,12-19,21H2,1-4H3
• InChIKey: BAIXWMQHHBGYJP-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 100.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.76
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
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 tert-butyl 4-[3-[[5-[[(3-ethyl-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-2-pyridinyl]oxy]propyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[[5-[[(3-ethyl-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-2-pyridinyl]oxy]propyl]piperazine-1-carboxylate (CID 171081083) is tert-butyl 4-[3-[[5-[[(3-ethyl-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-2-pyridinyl]oxy]propyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[[5-[[(3-ethyl-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-2-pyridinyl]oxy]propyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[[5-[[(3-ethyl-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-2-pyridinyl]oxy]propyl]piperazine-1-carboxylate is CCc1cnn2c(NCc3ccc(OCCCN4CCN(C(=O)OC(C)(C)C)CC4)nc3)cc(N3CCCCC3)nc12.

What is the InChIKey of tert-butyl 4-[3-[[5-[[(3-ethyl-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-2-pyridinyl]oxy]propyl]piperazine-1-carboxylate?

The InChIKey is BAIXWMQHHBGYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N8O3/c1-5-25-23-34-39-26(20-27(35-29(25)39)37-13-7-6-8-14-37)32-21-24-10-11-28(33-22-24)41-19-9-12-36-15-17-38(18-16-36)30(40)42-31(2,3)4/h10-11,20,22-23,32H,5-9,12-19,21H2,1-4H3.

What are the key properties of tert-butyl 4-[3-[[5-[[(3-ethyl-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-2-pyridinyl]oxy]propyl]piperazine-1-carboxylate?

tert-butyl 4-[3-[[5-[[(3-ethyl-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-2-pyridinyl]oxy]propyl]piperazine-1-carboxylate has a molecular weight of 578.76 g/mol, XLogP of 4.61, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[5-[[(3-ethyl-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-2-pyridinyl]oxy]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 171081083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).