6-(5-fluoro-6-propan-2-ylpyrimidin-4-yl)-3-(2-fluoro-4-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane

C17H19F2N5 — CID 175651543

IUPAC6-(5-fluoro-6-propan-2-ylpyrimidin-4-yl)-3-(2-fluoro-4-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane
SMILESCC(C)c1ncnc(N2C3CC2CN(c2ccnc(F)c2)C3)c1F
InChIInChI=1S/C17H19F2N5/c1-10(2)16-15(19)17(22-9-21-16)24-12-5-13(24)8-23(7-12)11-3-4-20-14(18)6-11/h3-4,6,9-10,12-13H,5,7-8H2,1-2H3
InChIKeyUMSOXEXVBFDMDM-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.74
Rot. Bonds3

About 6-(5-fluoro-6-propan-2-ylpyrimidin-4-yl)-3-(2-fluoro-4-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane

6-(5-fluoro-6-propan-2-ylpyrimidin-4-yl)-3-(2-fluoro-4-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 175651543) has the molecular formula C17H19F2N5 and a molecular weight of 331.37 g/mol. Its IUPAC name is 6-(5-fluoro-6-propan-2-ylpyrimidin-4-yl)-3-(2-fluoro-4-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name6-(5-fluoro-6-propan-2-ylpyrimidin-4-yl)-3-(2-fluoro-4-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane
PubChem CID175651543
Molecular FormulaC17H19F2N5
Molecular Weight331.37 g/mol
Exact Mass331.16
IUPAC Name6-(5-fluoro-6-propan-2-ylpyrimidin-4-yl)-3-(2-fluoro-4-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane
SMILESCC(C)c1ncnc(N2C3CC2CN(c2ccnc(F)c2)C3)c1F
InChIInChI=1S/C17H19F2N5/c1-10(2)16-15(19)17(22-9-21-16)24-12-5-13(24)8-23(7-12)11-3-4-20-14(18)6-11/h3-4,6,9-10,12-13H,5,7-8H2,1-2H3
InChIKeyUMSOXEXVBFDMDM-UHFFFAOYSA-N
XLogP2.74
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.74
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 6-(5-fluoro-6-propan-2-ylpyrimidin-4-yl)-3-(2-fluoro-4-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 6-(5-fluoro-6-propan-2-ylpyrimidin-4-yl)-3-(2-fluoro-4-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane (CID 175651543) is 6-(5-fluoro-6-propan-2-ylpyrimidin-4-yl)-3-(2-fluoro-4-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 6-(5-fluoro-6-propan-2-ylpyrimidin-4-yl)-3-(2-fluoro-4-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 6-(5-fluoro-6-propan-2-ylpyrimidin-4-yl)-3-(2-fluoro-4-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane is CC(C)c1ncnc(N2C3CC2CN(c2ccnc(F)c2)C3)c1F.
What is the InChIKey of 6-(5-fluoro-6-propan-2-ylpyrimidin-4-yl)-3-(2-fluoro-4-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is UMSOXEXVBFDMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N5/c1-10(2)16-15(19)17(22-9-21-16)24-12-5-13(24)8-23(7-12)11-3-4-20-14(18)6-11/h3-4,6,9-10,12-13H,5,7-8H2,1-2H3.
What are the key properties of 6-(5-fluoro-6-propan-2-ylpyrimidin-4-yl)-3-(2-fluoro-4-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane?
6-(5-fluoro-6-propan-2-ylpyrimidin-4-yl)-3-(2-fluoro-4-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 331.37 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-fluoro-6-propan-2-ylpyrimidin-4-yl)-3-(2-fluoro-4-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 175651543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).