tert-butyl 4-[3-[4-[[9-(4-ethoxyphenyl)purin-2-yl]amino]pyrazol-1-yl]propyl]piperidine-1-carboxylate

C29H38N8O3 — CID 90389992

About tert-butyl 4-[3-[4-[[9-(4-ethoxyphenyl)purin-2-yl]amino]pyrazol-1-yl]propyl]piperidine-1-carboxylate

tert-butyl 4-[3-[4-[[9-(4-ethoxyphenyl)purin-2-yl]amino]pyrazol-1-yl]propyl]piperidine-1-carboxylate (PubChem CID 90389992) has the molecular formula C29H38N8O3 and a molecular weight of 546.68 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-[[9-(4-ethoxyphenyl)purin-2-yl]amino]pyrazol-1-yl]propyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[4-[[9-(4-ethoxyphenyl)purin-2-yl]amino]pyrazol-1-yl]propyl]piperidine-1-carboxylate
• PubChem CID: 90389992
• Molecular Formula: C29H38N8O3
• Molecular Weight: 546.68 g/mol
• Exact Mass: 546.31
• IUPAC Name: tert-butyl 4-[3-[4-[[9-(4-ethoxyphenyl)purin-2-yl]amino]pyrazol-1-yl]propyl]piperidine-1-carboxylate
• SMILES: CCOc1ccc(-n2cnc3cnc(Nc4cnn(CCCC5CCN(C(=O)OC(C)(C)C)CC5)c4)nc32)cc1
• InChI: InChI=1S/C29H38N8O3/c1-5-39-24-10-8-23(9-11-24)37-20-31-25-18-30-27(34-26(25)37)33-22-17-32-36(19-22)14-6-7-21-12-15-35(16-13-21)28(38)40-29(2,3)4/h8-11,17-21H,5-7,12-16H2,1-4H3,(H,30,33,34)
• InChIKey: GZMHFWQJUHUOKX-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 112.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.68
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[4-[[9-(4-ethoxyphenyl)purin-2-yl]amino]pyrazol-1-yl]propyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[4-[[9-(4-ethoxyphenyl)purin-2-yl]amino]pyrazol-1-yl]propyl]piperidine-1-carboxylate (CID 90389992) is tert-butyl 4-[3-[4-[[9-(4-ethoxyphenyl)purin-2-yl]amino]pyrazol-1-yl]propyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[4-[[9-(4-ethoxyphenyl)purin-2-yl]amino]pyrazol-1-yl]propyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[4-[[9-(4-ethoxyphenyl)purin-2-yl]amino]pyrazol-1-yl]propyl]piperidine-1-carboxylate is CCOc1ccc(-n2cnc3cnc(Nc4cnn(CCCC5CCN(C(=O)OC(C)(C)C)CC5)c4)nc32)cc1.

What is the InChIKey of tert-butyl 4-[3-[4-[[9-(4-ethoxyphenyl)purin-2-yl]amino]pyrazol-1-yl]propyl]piperidine-1-carboxylate?

The InChIKey is GZMHFWQJUHUOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O3/c1-5-39-24-10-8-23(9-11-24)37-20-31-25-18-30-27(34-26(25)37)33-22-17-32-36(19-22)14-6-7-21-12-15-35(16-13-21)28(38)40-29(2,3)4/h8-11,17-21H,5-7,12-16H2,1-4H3,(H,30,33,34).

What are the key properties of tert-butyl 4-[3-[4-[[9-(4-ethoxyphenyl)purin-2-yl]amino]pyrazol-1-yl]propyl]piperidine-1-carboxylate?

tert-butyl 4-[3-[4-[[9-(4-ethoxyphenyl)purin-2-yl]amino]pyrazol-1-yl]propyl]piperidine-1-carboxylate has a molecular weight of 546.68 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[4-[[9-(4-ethoxyphenyl)purin-2-yl]amino]pyrazol-1-yl]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 90389992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).