2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-methoxypyrrolidin-1-yl]ethanone

C26H28N8O3 — CID 56849237

About 2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-methoxypyrrolidin-1-yl]ethanone

2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-methoxypyrrolidin-1-yl]ethanone (PubChem CID 56849237) has the molecular formula C26H28N8O3 and a molecular weight of 500.56 g/mol. Its IUPAC name is 2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-methoxypyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-methoxypyrrolidin-1-yl]ethanone
• PubChem CID: 56849237
• Molecular Formula: C26H28N8O3
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.23
• IUPAC Name: 2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-methoxypyrrolidin-1-yl]ethanone
• SMILES: CO[C@@H]1CCN(C(=O)Cn2cc(-c3nc(C4(c5ccc(-c6cnc(N)nc6)cc5)CCC4)no3)cn2)C1
• InChI: InChI=1S/C26H28N8O3/c1-36-21-7-10-33(15-21)22(35)16-34-14-19(13-30-34)23-31-24(32-37-23)26(8-2-9-26)20-5-3-17(4-6-20)18-11-28-25(27)29-12-18/h3-6,11-14,21H,2,7-10,15-16H2,1H3,(H2,27,28,29)/t21-/m1/s1
• InChIKey: ONNIWIKMNGKQFH-OAQYLSRUSA-N
• XLogP: 2.69
• TPSA: 138.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-methoxypyrrolidin-1-yl]ethanone?

The IUPAC name of 2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-methoxypyrrolidin-1-yl]ethanone (CID 56849237) is 2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-methoxypyrrolidin-1-yl]ethanone.

What is the SMILES notation for 2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-methoxypyrrolidin-1-yl]ethanone?

The canonical SMILES for 2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-methoxypyrrolidin-1-yl]ethanone is CO[C@@H]1CCN(C(=O)Cn2cc(-c3nc(C4(c5ccc(-c6cnc(N)nc6)cc5)CCC4)no3)cn2)C1.

What is the InChIKey of 2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-methoxypyrrolidin-1-yl]ethanone?

The InChIKey is ONNIWIKMNGKQFH-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H28N8O3/c1-36-21-7-10-33(15-21)22(35)16-34-14-19(13-30-34)23-31-24(32-37-23)26(8-2-9-26)20-5-3-17(4-6-20)18-11-28-25(27)29-12-18/h3-6,11-14,21H,2,7-10,15-16H2,1H3,(H2,27,28,29)/t21-/m1/s1.

What are the key properties of 2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-methoxypyrrolidin-1-yl]ethanone?

2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-methoxypyrrolidin-1-yl]ethanone has a molecular weight of 500.56 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-methoxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 56849237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).