5-[5-[1-[5-[6-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine

C23H20N10O — CID 56944423

About 5-[5-[1-[5-[6-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine

5-[5-[1-[5-[6-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine (PubChem CID 56944423) has the molecular formula C23H20N10O and a molecular weight of 452.48 g/mol. Its IUPAC name is 5-[5-[1-[5-[6-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[5-[1-[5-[6-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine
• PubChem CID: 56944423
• Molecular Formula: C23H20N10O
• Molecular Weight: 452.48 g/mol
• Exact Mass: 452.18
• IUPAC Name: 5-[5-[1-[5-[6-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine
• SMILES: Cn1cnnc1-c1ccc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1
• InChI: InChI=1S/C23H20N10O/c1-33-13-29-31-19(33)18-5-3-14(9-25-18)20-30-21(32-34-20)23(7-2-8-23)16-4-6-17(26-12-16)15-10-27-22(24)28-11-15/h3-6,9-13H,2,7-8H2,1H3,(H2,24,27,28)
• InChIKey: XBJNRPGTBJCVAG-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 147.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.48
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[5-[1-[5-[6-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine?

The IUPAC name of 5-[5-[1-[5-[6-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine (CID 56944423) is 5-[5-[1-[5-[6-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine.

What is the SMILES notation for 5-[5-[1-[5-[6-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine?

The canonical SMILES for 5-[5-[1-[5-[6-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine is Cn1cnnc1-c1ccc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1.

What is the InChIKey of 5-[5-[1-[5-[6-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine?

The InChIKey is XBJNRPGTBJCVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N10O/c1-33-13-29-31-19(33)18-5-3-14(9-25-18)20-30-21(32-34-20)23(7-2-8-23)16-4-6-17(26-12-16)15-10-27-22(24)28-11-15/h3-6,9-13H,2,7-8H2,1H3,(H2,24,27,28).

What are the key properties of 5-[5-[1-[5-[6-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine?

5-[5-[1-[5-[6-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 452.48 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[1-[5-[6-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 56944423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).