tert-butyl 3-[[9-[(4-methoxyphenyl)methyl]-8-(3-phenoxyprop-1-ynyl)purin-6-yl]amino]pyrrolidine-1-carboxylate

C31H34N6O4 — CID 118525093

About tert-butyl 3-[[9-[(4-methoxyphenyl)methyl]-8-(3-phenoxyprop-1-ynyl)purin-6-yl]amino]pyrrolidine-1-carboxylate

tert-butyl 3-[[9-[(4-methoxyphenyl)methyl]-8-(3-phenoxyprop-1-ynyl)purin-6-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 118525093) has the molecular formula C31H34N6O4 and a molecular weight of 554.65 g/mol. Its IUPAC name is tert-butyl 3-[[9-[(4-methoxyphenyl)methyl]-8-(3-phenoxyprop-1-ynyl)purin-6-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[9-[(4-methoxyphenyl)methyl]-8-(3-phenoxyprop-1-ynyl)purin-6-yl]amino]pyrrolidine-1-carboxylate
• PubChem CID: 118525093
• Molecular Formula: C31H34N6O4
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.26
• IUPAC Name: tert-butyl 3-[[9-[(4-methoxyphenyl)methyl]-8-(3-phenoxyprop-1-ynyl)purin-6-yl]amino]pyrrolidine-1-carboxylate
• SMILES: COc1ccc(Cn2c(C#CCOc3ccccc3)nc3c(NC4CCN(C(=O)OC(C)(C)C)C4)ncnc32)cc1
• InChI: InChI=1S/C31H34N6O4/c1-31(2,3)41-30(38)36-17-16-23(20-36)34-28-27-29(33-21-32-28)37(19-22-12-14-24(39-4)15-13-22)26(35-27)11-8-18-40-25-9-6-5-7-10-25/h5-7,9-10,12-15,21,23H,16-20H2,1-4H3,(H,32,33,34)
• InChIKey: MDJCOIIIBHHXNR-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 103.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[9-[(4-methoxyphenyl)methyl]-8-(3-phenoxyprop-1-ynyl)purin-6-yl]amino]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[9-[(4-methoxyphenyl)methyl]-8-(3-phenoxyprop-1-ynyl)purin-6-yl]amino]pyrrolidine-1-carboxylate (CID 118525093) is tert-butyl 3-[[9-[(4-methoxyphenyl)methyl]-8-(3-phenoxyprop-1-ynyl)purin-6-yl]amino]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[9-[(4-methoxyphenyl)methyl]-8-(3-phenoxyprop-1-ynyl)purin-6-yl]amino]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[9-[(4-methoxyphenyl)methyl]-8-(3-phenoxyprop-1-ynyl)purin-6-yl]amino]pyrrolidine-1-carboxylate is COc1ccc(Cn2c(C#CCOc3ccccc3)nc3c(NC4CCN(C(=O)OC(C)(C)C)C4)ncnc32)cc1.

What is the InChIKey of tert-butyl 3-[[9-[(4-methoxyphenyl)methyl]-8-(3-phenoxyprop-1-ynyl)purin-6-yl]amino]pyrrolidine-1-carboxylate?

The InChIKey is MDJCOIIIBHHXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O4/c1-31(2,3)41-30(38)36-17-16-23(20-36)34-28-27-29(33-21-32-28)37(19-22-12-14-24(39-4)15-13-22)26(35-27)11-8-18-40-25-9-6-5-7-10-25/h5-7,9-10,12-15,21,23H,16-20H2,1-4H3,(H,32,33,34).

What are the key properties of tert-butyl 3-[[9-[(4-methoxyphenyl)methyl]-8-(3-phenoxyprop-1-ynyl)purin-6-yl]amino]pyrrolidine-1-carboxylate?

tert-butyl 3-[[9-[(4-methoxyphenyl)methyl]-8-(3-phenoxyprop-1-ynyl)purin-6-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 554.65 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[9-[(4-methoxyphenyl)methyl]-8-(3-phenoxyprop-1-ynyl)purin-6-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118525093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).