tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate

C40H48FN9O4 — CID 158868440

About tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate

tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 158868440) has the molecular formula C40H48FN9O4 and a molecular weight of 737.88 g/mol. Its IUPAC name is tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
• PubChem CID: 158868440
• Molecular Formula: C40H48FN9O4
• Molecular Weight: 737.88 g/mol
• Exact Mass: 737.38
• IUPAC Name: tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2CCC1C(c1cnc(F)c(-c3cncnc3)c1)C2.CC(C)(C)OC(=O)N1C2CCC1C(c1cnc(N)c(-c3cncnc3)c1)C2
• InChI: InChI=1S/C20H23FN4O2.C20H25N5O2/c2*1-20(2,3)27-19(26)25-14-4-5-17(25)15(7-14)12-6-16(18(21)24-10-12)13-8-22-11-23-9-13/h6,8-11,14-15,17H,4-5,7H2,1-3H3;6,8-11,14-15,17H,4-5,7H2,1-3H3,(H2,21,24)
• InChIKey: JBNRYRKKYNVKJX-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 162.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	737.88
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?

The IUPAC name of tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 158868440) is tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate.

What is the SMILES notation for tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?

The canonical SMILES for tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate is CC(C)(C)OC(=O)N1C2CCC1C(c1cnc(F)c(-c3cncnc3)c1)C2.CC(C)(C)OC(=O)N1C2CCC1C(c1cnc(N)c(-c3cncnc3)c1)C2.

What is the InChIKey of tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?

The InChIKey is JBNRYRKKYNVKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O2.C20H25N5O2/c2*1-20(2,3)27-19(26)25-14-4-5-17(25)15(7-14)12-6-16(18(21)24-10-12)13-8-22-11-23-9-13/h6,8-11,14-15,17H,4-5,7H2,1-3H3;6,8-11,14-15,17H,4-5,7H2,1-3H3,(H2,21,24).

What are the key properties of tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?

tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 737.88 g/mol, XLogP of 7.31, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 158868440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).