[5-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-(azetidin-1-yl)methanone

C25H23N7O2 — CID 56848824

About [5-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-(azetidin-1-yl)methanone

[5-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-(azetidin-1-yl)methanone (PubChem CID 56848824) has the molecular formula C25H23N7O2 and a molecular weight of 453.51 g/mol. Its IUPAC name is [5-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-(azetidin-1-yl)methanone.

Molecular Properties

• Compound Name: [5-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-(azetidin-1-yl)methanone
• PubChem CID: 56848824
• Molecular Formula: C25H23N7O2
• Molecular Weight: 453.51 g/mol
• Exact Mass: 453.19
• IUPAC Name: [5-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-(azetidin-1-yl)methanone
• SMILES: Nc1ncc(-c2ccc(C3(c4noc(-c5ccc(C(=O)N6CCC6)nc5)n4)CCC3)cc2)cn1
• InChI: InChI=1S/C25H23N7O2/c26-24-28-14-18(15-29-24)16-3-6-19(7-4-16)25(9-1-10-25)23-30-21(34-31-23)17-5-8-20(27-13-17)22(33)32-11-2-12-32/h3-8,13-15H,1-2,9-12H2,(H2,26,28,29)
• InChIKey: MQMUFERJUVWXEN-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 123.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.51
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [5-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-(azetidin-1-yl)methanone?

The IUPAC name of [5-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-(azetidin-1-yl)methanone (CID 56848824) is [5-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-(azetidin-1-yl)methanone.

What is the SMILES notation for [5-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-(azetidin-1-yl)methanone?

The canonical SMILES for [5-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-(azetidin-1-yl)methanone is Nc1ncc(-c2ccc(C3(c4noc(-c5ccc(C(=O)N6CCC6)nc5)n4)CCC3)cc2)cn1.

What is the InChIKey of [5-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-(azetidin-1-yl)methanone?

The InChIKey is MQMUFERJUVWXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O2/c26-24-28-14-18(15-29-24)16-3-6-19(7-4-16)25(9-1-10-25)23-30-21(34-31-23)17-5-8-20(27-13-17)22(33)32-11-2-12-32/h3-8,13-15H,1-2,9-12H2,(H2,26,28,29).

What are the key properties of [5-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-(azetidin-1-yl)methanone?

[5-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-(azetidin-1-yl)methanone has a molecular weight of 453.51 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-(azetidin-1-yl)methanone is sourced from PubChem (CID 56848824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).