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

C20H23FN4O2 — CID 118122031

IUPACtert-butyl 2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1C(c1cnc(F)c(-c3cncnc3)c1)C2
InChIInChI=1S/C20H23FN4O2/c1-20(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
InChIKeyMDUMXSQOBMLIPI-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.93
Rot. Bonds2

About tert-butyl 2-(6-fluoro-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 118122031) has the molecular formula C20H23FN4O2 and a molecular weight of 370.43 g/mol. Its IUPAC name is tert-butyl 2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
PubChem CID118122031
Molecular FormulaC20H23FN4O2
Molecular Weight370.43 g/mol
Exact Mass370.18
IUPAC Nametert-butyl 2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1C(c1cnc(F)c(-c3cncnc3)c1)C2
InChIInChI=1S/C20H23FN4O2/c1-20(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
InChIKeyMDUMXSQOBMLIPI-UHFFFAOYSA-N
XLogP3.93
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 118122031) is 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-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for 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.
What is the InChIKey of tert-butyl 2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is MDUMXSQOBMLIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O2/c1-20(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.
What are the key properties of tert-butyl 2-(6-fluoro-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 370.43 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 118122031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).