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

C33H50N8O4 — CID 171070416

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

tert-butyl 4-[3-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]piperazine-1-carboxylate (PubChem CID 171070416) has the molecular formula C33H50N8O4 and a molecular weight of 622.82 g/mol. Its IUPAC name is tert-butyl 4-[3-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[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-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]piperazine-1-carboxylate
• PubChem CID: 171070416
• Molecular Formula: C33H50N8O4
• Molecular Weight: 622.82 g/mol
• Exact Mass: 622.40
• IUPAC Name: tert-butyl 4-[3-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[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(N3CCCC[C@H]3CCO)nc12
• InChI: InChI=1S/C33H50N8O4/c1-5-26-24-36-41-28(21-29(37-31(26)41)40-14-7-6-9-27(40)12-19-42)34-22-25-10-11-30(35-23-25)44-20-8-13-38-15-17-39(18-16-38)32(43)45-33(2,3)4/h10-11,21,23-24,27,34,42H,5-9,12-20,22H2,1-4H3/t27-/m0/s1
• InChIKey: CTKANFGXWHVCEV-MHZLTWQESA-N
• XLogP: 4.36
• TPSA: 120.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.82
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[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-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]piperazine-1-carboxylate (CID 171070416) is tert-butyl 4-[3-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[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-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[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-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[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(N3CCCC[C@H]3CCO)nc12.

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

The InChIKey is CTKANFGXWHVCEV-MHZLTWQESA-N. The full InChI is InChI=1S/C33H50N8O4/c1-5-26-24-36-41-28(21-29(37-31(26)41)40-14-7-6-9-27(40)12-19-42)34-22-25-10-11-30(35-23-25)44-20-8-13-38-15-17-39(18-16-38)32(43)45-33(2,3)4/h10-11,21,23-24,27,34,42H,5-9,12-20,22H2,1-4H3/t27-/m0/s1.

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

tert-butyl 4-[3-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]piperazine-1-carboxylate has a molecular weight of 622.82 g/mol, XLogP of 4.36, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 171070416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).