tert-butyl 4-[2-[[5-[3-[(1E)-1-(2-methyl-3-pyridinyl)buta-1,3-dienyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate

C32H37N7O3 — CID 144728063

About tert-butyl 4-[2-[[5-[3-[(1E)-1-(2-methyl-3-pyridinyl)buta-1,3-dienyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[5-[3-[(1E)-1-(2-methyl-3-pyridinyl)buta-1,3-dienyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate (PubChem CID 144728063) has the molecular formula C32H37N7O3 and a molecular weight of 567.69 g/mol. Its IUPAC name is tert-butyl 4-[2-[[5-[3-[(1E)-1-(2-methyl-3-pyridinyl)buta-1,3-dienyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[[5-[3-[(1E)-1-(2-methyl-3-pyridinyl)buta-1,3-dienyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate
• PubChem CID: 144728063
• Molecular Formula: C32H37N7O3
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.30
• IUPAC Name: tert-butyl 4-[2-[[5-[3-[(1E)-1-(2-methyl-3-pyridinyl)buta-1,3-dienyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate
• SMILES: C=C/C=C(\c1cccnc1C)c1cnn2cc(-c3ccc(OCCN4CCN(C(=O)OC(C)(C)C)CC4)nc3)cnc12
• InChI: InChI=1S/C32H37N7O3/c1-6-8-27(26-9-7-12-33-23(26)2)28-21-36-39-22-25(20-35-30(28)39)24-10-11-29(34-19-24)41-18-17-37-13-15-38(16-14-37)31(40)42-32(3,4)5/h6-12,19-22H,1,13-18H2,2-5H3/b27-8+
• InChIKey: KPKIMGTVUQYMRJ-FLUNURKVSA-N
• XLogP: 5.04
• TPSA: 97.98 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[5-[3-[(1E)-1-(2-methyl-3-pyridinyl)buta-1,3-dienyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[[5-[3-[(1E)-1-(2-methyl-3-pyridinyl)buta-1,3-dienyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate (CID 144728063) is tert-butyl 4-[2-[[5-[3-[(1E)-1-(2-methyl-3-pyridinyl)buta-1,3-dienyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[[5-[3-[(1E)-1-(2-methyl-3-pyridinyl)buta-1,3-dienyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[[5-[3-[(1E)-1-(2-methyl-3-pyridinyl)buta-1,3-dienyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate is C=C/C=C(\c1cccnc1C)c1cnn2cc(-c3ccc(OCCN4CCN(C(=O)OC(C)(C)C)CC4)nc3)cnc12.

What is the InChIKey of tert-butyl 4-[2-[[5-[3-[(1E)-1-(2-methyl-3-pyridinyl)buta-1,3-dienyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate?

The InChIKey is KPKIMGTVUQYMRJ-FLUNURKVSA-N. The full InChI is InChI=1S/C32H37N7O3/c1-6-8-27(26-9-7-12-33-23(26)2)28-21-36-39-22-25(20-35-30(28)39)24-10-11-29(34-19-24)41-18-17-37-13-15-38(16-14-37)31(40)42-32(3,4)5/h6-12,19-22H,1,13-18H2,2-5H3/b27-8+.

What are the key properties of tert-butyl 4-[2-[[5-[3-[(1E)-1-(2-methyl-3-pyridinyl)buta-1,3-dienyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate?

tert-butyl 4-[2-[[5-[3-[(1E)-1-(2-methyl-3-pyridinyl)buta-1,3-dienyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate has a molecular weight of 567.69 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[[5-[3-[(1E)-1-(2-methyl-3-pyridinyl)buta-1,3-dienyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 144728063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).