tert-butyl (1S,4S)-5-[[4-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C30H35FN8O3 — CID 138700897

About tert-butyl (1S,4S)-5-[[4-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-[[4-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 138700897) has the molecular formula C30H35FN8O3 and a molecular weight of 574.66 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[[4-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,4S)-5-[[4-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 138700897
• Molecular Formula: C30H35FN8O3
• Molecular Weight: 574.66 g/mol
• Exact Mass: 574.28
• IUPAC Name: tert-butyl (1S,4S)-5-[[4-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CCOc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc(CN4C[C@@H]5C[C@H]4CN5C(=O)OC(C)(C)C)cc3)c2n1
• InChI: InChI=1S/C30H35FN8O3/c1-5-41-28-35-25(32)24-27(36-28)39(26(34-24)20-10-21(31)13-33-12-20)15-19-8-6-18(7-9-19)14-37-16-23-11-22(37)17-38(23)29(40)42-30(2,3)4/h6-10,12-13,22-23H,5,11,14-17H2,1-4H3,(H2,32,35,36)/t22-,23-/m0/s1
• InChIKey: KZHXKJCWHPHXJI-GOTSBHOMSA-N
• XLogP: 4.25
• TPSA: 124.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.66
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-[[4-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1S,4S)-5-[[4-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 138700897) is tert-butyl (1S,4S)-5-[[4-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (1S,4S)-5-[[4-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1S,4S)-5-[[4-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CCOc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc(CN4C[C@@H]5C[C@H]4CN5C(=O)OC(C)(C)C)cc3)c2n1.

What is the InChIKey of tert-butyl (1S,4S)-5-[[4-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is KZHXKJCWHPHXJI-GOTSBHOMSA-N. The full InChI is InChI=1S/C30H35FN8O3/c1-5-41-28-35-25(32)24-27(36-28)39(26(34-24)20-10-21(31)13-33-12-20)15-19-8-6-18(7-9-19)14-37-16-23-11-22(37)17-38(23)29(40)42-30(2,3)4/h6-10,12-13,22-23H,5,11,14-17H2,1-4H3,(H2,32,35,36)/t22-,23-/m0/s1.

What are the key properties of tert-butyl (1S,4S)-5-[[4-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1S,4S)-5-[[4-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 574.66 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,4S)-5-[[4-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 138700897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).