3-[4-[3-[4-[1-[4-[3-[4-[1-[4-[[1-amino-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-2,3-dimethylbutylidene]carbamoyl]pyrazol-1-yl]-2-methylpropan-2-yl]oxy-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2-methylpropan-2-yl]oxy-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid

C70H82N24O7 — CID 123781732

About 3-[4-[3-[4-[1-[4-[3-[4-[1-[4-[[1-amino-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-2,3-dimethylbutylidene]carbamoyl]pyrazol-1-yl]-2-methylpropan-2-yl]oxy-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2-methylpropan-2-yl]oxy-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid

3-[4-[3-[4-[1-[4-[3-[4-[1-[4-[[1-amino-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-2,3-dimethylbutylidene]carbamoyl]pyrazol-1-yl]-2-methylpropan-2-yl]oxy-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2-methylpropan-2-yl]oxy-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid (PubChem CID 123781732) has the molecular formula C70H82N24O7 and a molecular weight of 1371.59 g/mol. Its IUPAC name is 3-[4-[3-[4-[1-[4-[3-[4-[1-[4-[[1-amino-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-2,3-dimethylbutylidene]carbamoyl]pyrazol-1-yl]-2-methylpropan-2-yl]oxy-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2-methylpropan-2-yl]oxy-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[3-[4-[1-[4-[3-[4-[1-[4-[[1-amino-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-2,3-dimethylbutylidene]carbamoyl]pyrazol-1-yl]-2-methylpropan-2-yl]oxy-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2-methylpropan-2-yl]oxy-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 123781732
• Molecular Formula: C70H82N24O7
• Molecular Weight: 1371.59 g/mol
• Exact Mass: 1370.68
• IUPAC Name: 3-[4-[3-[4-[1-[4-[3-[4-[1-[4-[[1-amino-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-2,3-dimethylbutylidene]carbamoyl]pyrazol-1-yl]-2-methylpropan-2-yl]oxy-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2-methylpropan-2-yl]oxy-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid
• SMILES: CC(C)C(C)(/C(N)=N/C(=O)c1cnn(CC(C)(C)OCC(C)C(C)(c2ccc(-c3cnc(N)nc3)nc2)c2noc(-c3cnn(CC(C)(C)OCC(C)C(C)(c4ccc(-c5cnc(N)nc5)nc4)c4noc(-c5cnn(CC(C)(C)C(=O)O)c5)n4)c3)n2)c1)c1ccc(-c2cnc(N)nc2)nc1
• InChI: InChI=1S/C70H82N24O7/c1-40(2)68(11,49-14-17-52(75-29-49)43-20-78-62(72)79-21-43)58(71)87-55(95)46-26-84-93(32-46)38-66(7,8)98-35-41(3)70(13,51-16-19-54(77-31-51)45-24-82-64(74)83-25-45)60-89-57(101-91-60)48-28-86-94(34-48)39-67(9,10)99-36-42(4)69(12,50-15-18-53(76-30-50)44-22-80-63(73)81-23-44)59-88-56(100-90-59)47-27-85-92(33-47)37-65(5,6)61(96)97/h14-34,40-42H,35-39H2,1-13H3,(H,96,97)(H2,71,87,95)(H2,72,78,79)(H2,73,80,81)(H2,74,82,83)
• InChIKey: YPKWQFAMVUVUBW-UHFFFAOYSA-N
• XLogP: 8.78
• TPSA: 436.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 28
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1371.59
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[4-[1-[4-[3-[4-[1-[4-[[1-amino-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-2,3-dimethylbutylidene]carbamoyl]pyrazol-1-yl]-2-methylpropan-2-yl]oxy-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2-methylpropan-2-yl]oxy-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[4-[3-[4-[1-[4-[3-[4-[1-[4-[[1-amino-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-2,3-dimethylbutylidene]carbamoyl]pyrazol-1-yl]-2-methylpropan-2-yl]oxy-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2-methylpropan-2-yl]oxy-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid (CID 123781732) is 3-[4-[3-[4-[1-[4-[3-[4-[1-[4-[[1-amino-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-2,3-dimethylbutylidene]carbamoyl]pyrazol-1-yl]-2-methylpropan-2-yl]oxy-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2-methylpropan-2-yl]oxy-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[4-[3-[4-[1-[4-[3-[4-[1-[4-[[1-amino-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-2,3-dimethylbutylidene]carbamoyl]pyrazol-1-yl]-2-methylpropan-2-yl]oxy-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2-methylpropan-2-yl]oxy-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[4-[3-[4-[1-[4-[3-[4-[1-[4-[[1-amino-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-2,3-dimethylbutylidene]carbamoyl]pyrazol-1-yl]-2-methylpropan-2-yl]oxy-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2-methylpropan-2-yl]oxy-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid is CC(C)C(C)(/C(N)=N/C(=O)c1cnn(CC(C)(C)OCC(C)C(C)(c2ccc(-c3cnc(N)nc3)nc2)c2noc(-c3cnn(CC(C)(C)OCC(C)C(C)(c4ccc(-c5cnc(N)nc5)nc4)c4noc(-c5cnn(CC(C)(C)C(=O)O)c5)n4)c3)n2)c1)c1ccc(-c2cnc(N)nc2)nc1.

What is the InChIKey of 3-[4-[3-[4-[1-[4-[3-[4-[1-[4-[[1-amino-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-2,3-dimethylbutylidene]carbamoyl]pyrazol-1-yl]-2-methylpropan-2-yl]oxy-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2-methylpropan-2-yl]oxy-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid?

The InChIKey is YPKWQFAMVUVUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H82N24O7/c1-40(2)68(11,49-14-17-52(75-29-49)43-20-78-62(72)79-21-43)58(71)87-55(95)46-26-84-93(32-46)38-66(7,8)98-35-41(3)70(13,51-16-19-54(77-31-51)45-24-82-64(74)83-25-45)60-89-57(101-91-60)48-28-86-94(34-48)39-67(9,10)99-36-42(4)69(12,50-15-18-53(76-30-50)44-22-80-63(73)81-23-44)59-88-56(100-90-59)47-27-85-92(33-47)37-65(5,6)61(96)97/h14-34,40-42H,35-39H2,1-13H3,(H,96,97)(H2,71,87,95)(H2,72,78,79)(H2,73,80,81)(H2,74,82,83).

What are the key properties of 3-[4-[3-[4-[1-[4-[3-[4-[1-[4-[[1-amino-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-2,3-dimethylbutylidene]carbamoyl]pyrazol-1-yl]-2-methylpropan-2-yl]oxy-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2-methylpropan-2-yl]oxy-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid?

3-[4-[3-[4-[1-[4-[3-[4-[1-[4-[[1-amino-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-2,3-dimethylbutylidene]carbamoyl]pyrazol-1-yl]-2-methylpropan-2-yl]oxy-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2-methylpropan-2-yl]oxy-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid has a molecular weight of 1371.59 g/mol, XLogP of 8.78, 28 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[4-[1-[4-[3-[4-[1-[4-[[1-amino-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-2,3-dimethylbutylidene]carbamoyl]pyrazol-1-yl]-2-methylpropan-2-yl]oxy-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2-methylpropan-2-yl]oxy-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 123781732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).