tert-butyl 3-[6-(benzylamino)-2-[3-(2-methoxyethoxy)anilino]purin-9-yl]piperidine-1-carboxylate

C31H39N7O4 — CID 118420742

About tert-butyl 3-[6-(benzylamino)-2-[3-(2-methoxyethoxy)anilino]purin-9-yl]piperidine-1-carboxylate

tert-butyl 3-[6-(benzylamino)-2-[3-(2-methoxyethoxy)anilino]purin-9-yl]piperidine-1-carboxylate (PubChem CID 118420742) has the molecular formula C31H39N7O4 and a molecular weight of 573.70 g/mol. Its IUPAC name is tert-butyl 3-[6-(benzylamino)-2-[3-(2-methoxyethoxy)anilino]purin-9-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[6-(benzylamino)-2-[3-(2-methoxyethoxy)anilino]purin-9-yl]piperidine-1-carboxylate
• PubChem CID: 118420742
• Molecular Formula: C31H39N7O4
• Molecular Weight: 573.70 g/mol
• Exact Mass: 573.31
• IUPAC Name: tert-butyl 3-[6-(benzylamino)-2-[3-(2-methoxyethoxy)anilino]purin-9-yl]piperidine-1-carboxylate
• SMILES: COCCOc1cccc(Nc2nc(NCc3ccccc3)c3ncn(C4CCCN(C(=O)OC(C)(C)C)C4)c3n2)c1
• InChI: InChI=1S/C31H39N7O4/c1-31(2,3)42-30(39)37-15-9-13-24(20-37)38-21-33-26-27(32-19-22-10-6-5-7-11-22)35-29(36-28(26)38)34-23-12-8-14-25(18-23)41-17-16-40-4/h5-8,10-12,14,18,21,24H,9,13,15-17,19-20H2,1-4H3,(H2,32,34,35,36)
• InChIKey: SWKWNVIZUZXLIP-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 115.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.70
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
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 3-[6-(benzylamino)-2-[3-(2-methoxyethoxy)anilino]purin-9-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[6-(benzylamino)-2-[3-(2-methoxyethoxy)anilino]purin-9-yl]piperidine-1-carboxylate (CID 118420742) is tert-butyl 3-[6-(benzylamino)-2-[3-(2-methoxyethoxy)anilino]purin-9-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[6-(benzylamino)-2-[3-(2-methoxyethoxy)anilino]purin-9-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[6-(benzylamino)-2-[3-(2-methoxyethoxy)anilino]purin-9-yl]piperidine-1-carboxylate is COCCOc1cccc(Nc2nc(NCc3ccccc3)c3ncn(C4CCCN(C(=O)OC(C)(C)C)C4)c3n2)c1.

What is the InChIKey of tert-butyl 3-[6-(benzylamino)-2-[3-(2-methoxyethoxy)anilino]purin-9-yl]piperidine-1-carboxylate?

The InChIKey is SWKWNVIZUZXLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O4/c1-31(2,3)42-30(39)37-15-9-13-24(20-37)38-21-33-26-27(32-19-22-10-6-5-7-11-22)35-29(36-28(26)38)34-23-12-8-14-25(18-23)41-17-16-40-4/h5-8,10-12,14,18,21,24H,9,13,15-17,19-20H2,1-4H3,(H2,32,34,35,36).

What are the key properties of tert-butyl 3-[6-(benzylamino)-2-[3-(2-methoxyethoxy)anilino]purin-9-yl]piperidine-1-carboxylate?

tert-butyl 3-[6-(benzylamino)-2-[3-(2-methoxyethoxy)anilino]purin-9-yl]piperidine-1-carboxylate has a molecular weight of 573.70 g/mol, XLogP of 5.78, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[6-(benzylamino)-2-[3-(2-methoxyethoxy)anilino]purin-9-yl]piperidine-1-carboxylate is sourced from PubChem (CID 118420742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).