3-[4-[3-[4-[1-[4-[[1-amino-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]-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]-2,2-dimethylpropanoic acid

C70H84N24O7 — CID 123707783

About 3-[4-[3-[4-[1-[4-[[1-amino-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]-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]-2,2-dimethylpropanoic acid

3-[4-[3-[4-[1-[4-[[1-amino-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]-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]-2,2-dimethylpropanoic acid (PubChem CID 123707783) has the molecular formula C70H84N24O7 and a molecular weight of 1373.60 g/mol. Its IUPAC name is 3-[4-[3-[4-[1-[4-[[1-amino-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]-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]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[3-[4-[1-[4-[[1-amino-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]-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]-2,2-dimethylpropanoic acid
• PubChem CID: 123707783
• Molecular Formula: C70H84N24O7
• Molecular Weight: 1373.60 g/mol
• Exact Mass: 1372.70
• IUPAC Name: 3-[4-[3-[4-[1-[4-[[1-amino-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]-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]-2,2-dimethylpropanoic acid
• SMILES: CC(C)C(C)(/C(N)=N/C(=O)c1cnn(CC(C)(C)OCC(C)C(C)(/C(N)=N/C(=O)c2cnn(CC(C)(C)OCC(C)C(C)(c3ccc(-c4cnc(N)nc4)nc3)c3noc(-c4cnn(CC(C)(C)C(=O)O)c4)n3)c2)c2ccc(-c3cnc(N)nc3)nc2)c1)c1ccc(-c2cnc(N)nc2)nc1
• InChI: InChI=1S/C70H84N24O7/c1-40(2)68(11,49-14-17-52(76-29-49)43-20-79-62(73)80-21-43)58(71)88-55(95)46-26-85-93(32-46)38-66(7,8)99-35-41(3)69(12,50-15-18-53(77-30-50)44-22-81-63(74)82-23-44)59(72)89-56(96)47-27-86-94(33-47)39-67(9,10)100-36-42(4)70(13,51-16-19-54(78-31-51)45-24-83-64(75)84-25-45)60-90-57(101-91-60)48-28-87-92(34-48)37-65(5,6)61(97)98/h14-34,40-42H,35-39H2,1-13H3,(H,97,98)(H2,71,88,95)(H2,72,89,96)(H2,73,79,80)(H2,74,81,82)(H2,75,83,84)
• InChIKey: QGYYNXHSEJYFSK-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 453.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 28
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1373.60
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

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-[[1-amino-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]-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]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[4-[3-[4-[1-[4-[[1-amino-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]-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]-2,2-dimethylpropanoic acid (CID 123707783) is 3-[4-[3-[4-[1-[4-[[1-amino-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]-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]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[4-[3-[4-[1-[4-[[1-amino-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]-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]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[4-[3-[4-[1-[4-[[1-amino-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]-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]-2,2-dimethylpropanoic acid is CC(C)C(C)(/C(N)=N/C(=O)c1cnn(CC(C)(C)OCC(C)C(C)(/C(N)=N/C(=O)c2cnn(CC(C)(C)OCC(C)C(C)(c3ccc(-c4cnc(N)nc4)nc3)c3noc(-c4cnn(CC(C)(C)C(=O)O)c4)n3)c2)c2ccc(-c3cnc(N)nc3)nc2)c1)c1ccc(-c2cnc(N)nc2)nc1.

What is the InChIKey of 3-[4-[3-[4-[1-[4-[[1-amino-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]-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]-2,2-dimethylpropanoic acid?

The InChIKey is QGYYNXHSEJYFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H84N24O7/c1-40(2)68(11,49-14-17-52(76-29-49)43-20-79-62(73)80-21-43)58(71)88-55(95)46-26-85-93(32-46)38-66(7,8)99-35-41(3)69(12,50-15-18-53(77-30-50)44-22-81-63(74)82-23-44)59(72)89-56(96)47-27-86-94(33-47)39-67(9,10)100-36-42(4)70(13,51-16-19-54(78-31-51)45-24-83-64(75)84-25-45)60-90-57(101-91-60)48-28-87-92(34-48)37-65(5,6)61(97)98/h14-34,40-42H,35-39H2,1-13H3,(H,97,98)(H2,71,88,95)(H2,72,89,96)(H2,73,79,80)(H2,74,81,82)(H2,75,83,84).

What are the key properties of 3-[4-[3-[4-[1-[4-[[1-amino-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]-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]-2,2-dimethylpropanoic acid?

3-[4-[3-[4-[1-[4-[[1-amino-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]-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]-2,2-dimethylpropanoic acid has a molecular weight of 1373.60 g/mol, XLogP of 7.88, 28 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[4-[1-[4-[[1-amino-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]-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]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 123707783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).