2-[[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]propane-1,3-diol

C23H24N8O3 — CID 56944326

About 2-[[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]propane-1,3-diol

2-[[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]propane-1,3-diol (PubChem CID 56944326) has the molecular formula C23H24N8O3 and a molecular weight of 460.50 g/mol. Its IUPAC name is 2-[[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]propane-1,3-diol.

Molecular Properties

• Compound Name: 2-[[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]propane-1,3-diol
• PubChem CID: 56944326
• Molecular Formula: C23H24N8O3
• Molecular Weight: 460.50 g/mol
• Exact Mass: 460.20
• IUPAC Name: 2-[[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]propane-1,3-diol
• SMILES: Nc1ncc(-c2ccc(C3(c4noc(-c5ccc(NC(CO)CO)nc5)n4)CCC3)cn2)cn1
• InChI: InChI=1S/C23H24N8O3/c24-22-27-9-15(10-28-22)18-4-3-16(11-25-18)23(6-1-7-23)21-30-20(34-31-21)14-2-5-19(26-8-14)29-17(12-32)13-33/h2-5,8-11,17,32-33H,1,6-7,12-13H2,(H,26,29)(H2,24,27,28)
• InChIKey: WGJHGMGHXVGFFH-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 168.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.50
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]propane-1,3-diol?

The IUPAC name of 2-[[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]propane-1,3-diol (CID 56944326) is 2-[[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]propane-1,3-diol.

What is the SMILES notation for 2-[[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]propane-1,3-diol?

The canonical SMILES for 2-[[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]propane-1,3-diol is Nc1ncc(-c2ccc(C3(c4noc(-c5ccc(NC(CO)CO)nc5)n4)CCC3)cn2)cn1.

What is the InChIKey of 2-[[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]propane-1,3-diol?

The InChIKey is WGJHGMGHXVGFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O3/c24-22-27-9-15(10-28-22)18-4-3-16(11-25-18)23(6-1-7-23)21-30-20(34-31-21)14-2-5-19(26-8-14)29-17(12-32)13-33/h2-5,8-11,17,32-33H,1,6-7,12-13H2,(H,26,29)(H2,24,27,28).

What are the key properties of 2-[[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]propane-1,3-diol?

2-[[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]propane-1,3-diol has a molecular weight of 460.50 g/mol, XLogP of 1.80, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]propane-1,3-diol is sourced from PubChem (CID 56944326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).