6-(6-cyclobutyl-5-fluoropyrimidin-4-yl)-3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane

C20H24FN5 — CID 172902963

About 6-(6-cyclobutyl-5-fluoropyrimidin-4-yl)-3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane

6-(6-cyclobutyl-5-fluoropyrimidin-4-yl)-3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 172902963) has the molecular formula C20H24FN5 and a molecular weight of 353.45 g/mol. Its IUPAC name is 6-(6-cyclobutyl-5-fluoropyrimidin-4-yl)-3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

• Compound Name: 6-(6-cyclobutyl-5-fluoropyrimidin-4-yl)-3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane
• PubChem CID: 172902963
• Molecular Formula: C20H24FN5
• Molecular Weight: 353.45 g/mol
• Exact Mass: 353.20
• IUPAC Name: 6-(6-cyclobutyl-5-fluoropyrimidin-4-yl)-3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane
• SMILES: Cc1cccc(CN2CC3CC(C2)N3c2ncnc(C3CCC3)c2F)n1
• InChI: InChI=1S/C20H24FN5/c1-13-4-2-7-15(24-13)9-25-10-16-8-17(11-25)26(16)20-18(21)19(22-12-23-20)14-5-3-6-14/h2,4,7,12,14,16-17H,3,5-6,8-11H2,1H3
• InChIKey: WFIVFERSTGLYIK-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 45.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.45
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-(6-cyclobutyl-5-fluoropyrimidin-4-yl)-3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane?

The IUPAC name of 6-(6-cyclobutyl-5-fluoropyrimidin-4-yl)-3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane (CID 172902963) is 6-(6-cyclobutyl-5-fluoropyrimidin-4-yl)-3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane.

What is the SMILES notation for 6-(6-cyclobutyl-5-fluoropyrimidin-4-yl)-3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane?

The canonical SMILES for 6-(6-cyclobutyl-5-fluoropyrimidin-4-yl)-3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane is Cc1cccc(CN2CC3CC(C2)N3c2ncnc(C3CCC3)c2F)n1.

What is the InChIKey of 6-(6-cyclobutyl-5-fluoropyrimidin-4-yl)-3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane?

The InChIKey is WFIVFERSTGLYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5/c1-13-4-2-7-15(24-13)9-25-10-16-8-17(11-25)26(16)20-18(21)19(22-12-23-20)14-5-3-6-14/h2,4,7,12,14,16-17H,3,5-6,8-11H2,1H3.

What are the key properties of 6-(6-cyclobutyl-5-fluoropyrimidin-4-yl)-3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane?

6-(6-cyclobutyl-5-fluoropyrimidin-4-yl)-3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 353.45 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(6-cyclobutyl-5-fluoropyrimidin-4-yl)-3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 172902963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).