1-[3-[4-[5-(4-aminopiperidin-1-yl)-1,2,4-oxadiazol-3-yl]-4-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylpentoxy]pyrrolidin-1-yl]-2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]ethanone

C49H57N15O4 — CID 123666701

About 1-[3-[4-[5-(4-aminopiperidin-1-yl)-1,2,4-oxadiazol-3-yl]-4-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylpentoxy]pyrrolidin-1-yl]-2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]ethanone

1-[3-[4-[5-(4-aminopiperidin-1-yl)-1,2,4-oxadiazol-3-yl]-4-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylpentoxy]pyrrolidin-1-yl]-2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]ethanone (PubChem CID 123666701) has the molecular formula C49H57N15O4 and a molecular weight of 920.10 g/mol. Its IUPAC name is 1-[3-[4-[5-(4-aminopiperidin-1-yl)-1,2,4-oxadiazol-3-yl]-4-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylpentoxy]pyrrolidin-1-yl]-2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[4-[5-(4-aminopiperidin-1-yl)-1,2,4-oxadiazol-3-yl]-4-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylpentoxy]pyrrolidin-1-yl]-2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]ethanone
• PubChem CID: 123666701
• Molecular Formula: C49H57N15O4
• Molecular Weight: 920.10 g/mol
• Exact Mass: 919.47
• IUPAC Name: 1-[3-[4-[5-(4-aminopiperidin-1-yl)-1,2,4-oxadiazol-3-yl]-4-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylpentoxy]pyrrolidin-1-yl]-2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]ethanone
• SMILES: CC(CCOC1CCN(C(=O)Cn2cc(-c3nc(C(C)(c4ccc(-c5cnc(N)nc5)cc4)C4CC4)no3)cn2)C1)C(C)(c1ccc(-c2cnc(N)nc2)cc1)c1noc(N2CCC(N)CC2)n1
• InChI: InChI=1S/C49H57N15O4/c1-30(48(2,43-59-47(68-61-43)62-18-14-39(50)15-19-62)36-8-4-31(5-9-36)33-22-53-45(51)54-23-33)17-21-66-40-16-20-63(28-40)41(65)29-64-27-35(26-57-64)42-58-44(60-67-42)49(3,38-12-13-38)37-10-6-32(7-11-37)34-24-55-46(52)56-25-34/h4-11,22-27,30,38-40H,12-21,28-29,50H2,1-3H3,(H2,51,53,54)(H2,52,55,56)
• InChIKey: QXKAYMJIFVRRGL-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 258.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.10
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[5-(4-aminopiperidin-1-yl)-1,2,4-oxadiazol-3-yl]-4-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylpentoxy]pyrrolidin-1-yl]-2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]ethanone?

The IUPAC name of 1-[3-[4-[5-(4-aminopiperidin-1-yl)-1,2,4-oxadiazol-3-yl]-4-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylpentoxy]pyrrolidin-1-yl]-2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]ethanone (CID 123666701) is 1-[3-[4-[5-(4-aminopiperidin-1-yl)-1,2,4-oxadiazol-3-yl]-4-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylpentoxy]pyrrolidin-1-yl]-2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]ethanone.

What is the SMILES notation for 1-[3-[4-[5-(4-aminopiperidin-1-yl)-1,2,4-oxadiazol-3-yl]-4-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylpentoxy]pyrrolidin-1-yl]-2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]ethanone?

The canonical SMILES for 1-[3-[4-[5-(4-aminopiperidin-1-yl)-1,2,4-oxadiazol-3-yl]-4-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylpentoxy]pyrrolidin-1-yl]-2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]ethanone is CC(CCOC1CCN(C(=O)Cn2cc(-c3nc(C(C)(c4ccc(-c5cnc(N)nc5)cc4)C4CC4)no3)cn2)C1)C(C)(c1ccc(-c2cnc(N)nc2)cc1)c1noc(N2CCC(N)CC2)n1.

What is the InChIKey of 1-[3-[4-[5-(4-aminopiperidin-1-yl)-1,2,4-oxadiazol-3-yl]-4-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylpentoxy]pyrrolidin-1-yl]-2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]ethanone?

The InChIKey is QXKAYMJIFVRRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H57N15O4/c1-30(48(2,43-59-47(68-61-43)62-18-14-39(50)15-19-62)36-8-4-31(5-9-36)33-22-53-45(51)54-23-33)17-21-66-40-16-20-63(28-40)41(65)29-64-27-35(26-57-64)42-58-44(60-67-42)49(3,38-12-13-38)37-10-6-32(7-11-37)34-24-55-46(52)56-25-34/h4-11,22-27,30,38-40H,12-21,28-29,50H2,1-3H3,(H2,51,53,54)(H2,52,55,56).

What are the key properties of 1-[3-[4-[5-(4-aminopiperidin-1-yl)-1,2,4-oxadiazol-3-yl]-4-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylpentoxy]pyrrolidin-1-yl]-2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]ethanone?

1-[3-[4-[5-(4-aminopiperidin-1-yl)-1,2,4-oxadiazol-3-yl]-4-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylpentoxy]pyrrolidin-1-yl]-2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]ethanone has a molecular weight of 920.10 g/mol, XLogP of 5.69, 16 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[5-(4-aminopiperidin-1-yl)-1,2,4-oxadiazol-3-yl]-4-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylpentoxy]pyrrolidin-1-yl]-2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]ethanone is sourced from PubChem (CID 123666701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).