tert-butyl 3-[4-[2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidin-1-yl]ethyl]piperidin-1-yl]azetidine-1-carboxylate

C36H46N8O4 — CID 176903994

About tert-butyl 3-[4-[2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidin-1-yl]ethyl]piperidin-1-yl]azetidine-1-carboxylate

tert-butyl 3-[4-[2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidin-1-yl]ethyl]piperidin-1-yl]azetidine-1-carboxylate (PubChem CID 176903994) has the molecular formula C36H46N8O4 and a molecular weight of 654.82 g/mol. Its IUPAC name is tert-butyl 3-[4-[2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidin-1-yl]ethyl]piperidin-1-yl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidin-1-yl]ethyl]piperidin-1-yl]azetidine-1-carboxylate
• PubChem CID: 176903994
• Molecular Formula: C36H46N8O4
• Molecular Weight: 654.82 g/mol
• Exact Mass: 654.36
• IUPAC Name: tert-butyl 3-[4-[2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidin-1-yl]ethyl]piperidin-1-yl]azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(N2CCC(CCN3CCC(n4c(=O)n(-c5ccc(Oc6ccccc6)cc5)c5c(N)ncnc54)C3)CC2)C1
• InChI: InChI=1S/C36H46N8O4/c1-36(2,3)48-35(46)42-22-28(23-42)41-19-14-25(15-20-41)13-17-40-18-16-27(21-40)44-33-31(32(37)38-24-39-33)43(34(44)45)26-9-11-30(12-10-26)47-29-7-5-4-6-8-29/h4-12,24-25,27-28H,13-23H2,1-3H3,(H2,37,38,39)
• InChIKey: JZAPZVYQSMDIEN-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 123.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.82
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidin-1-yl]ethyl]piperidin-1-yl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[4-[2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidin-1-yl]ethyl]piperidin-1-yl]azetidine-1-carboxylate (CID 176903994) is tert-butyl 3-[4-[2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidin-1-yl]ethyl]piperidin-1-yl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-[2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidin-1-yl]ethyl]piperidin-1-yl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[4-[2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidin-1-yl]ethyl]piperidin-1-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(N2CCC(CCN3CCC(n4c(=O)n(-c5ccc(Oc6ccccc6)cc5)c5c(N)ncnc54)C3)CC2)C1.

What is the InChIKey of tert-butyl 3-[4-[2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidin-1-yl]ethyl]piperidin-1-yl]azetidine-1-carboxylate?

The InChIKey is JZAPZVYQSMDIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N8O4/c1-36(2,3)48-35(46)42-22-28(23-42)41-19-14-25(15-20-41)13-17-40-18-16-27(21-40)44-33-31(32(37)38-24-39-33)43(34(44)45)26-9-11-30(12-10-26)47-29-7-5-4-6-8-29/h4-12,24-25,27-28H,13-23H2,1-3H3,(H2,37,38,39).

What are the key properties of tert-butyl 3-[4-[2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidin-1-yl]ethyl]piperidin-1-yl]azetidine-1-carboxylate?

tert-butyl 3-[4-[2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidin-1-yl]ethyl]piperidin-1-yl]azetidine-1-carboxylate has a molecular weight of 654.82 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidin-1-yl]ethyl]piperidin-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 176903994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).