ethyl 3-[4-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoate

C26H32N8O3 — CID 56952037

About ethyl 3-[4-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoate

ethyl 3-[4-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoate (PubChem CID 56952037) has the molecular formula C26H32N8O3 and a molecular weight of 504.60 g/mol. Its IUPAC name is ethyl 3-[4-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: ethyl 3-[4-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoate
• PubChem CID: 56952037
• Molecular Formula: C26H32N8O3
• Molecular Weight: 504.60 g/mol
• Exact Mass: 504.26
• IUPAC Name: ethyl 3-[4-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoate
• SMILES: CCOC(=O)C(C)(C)Cn1cc(-c2nc(C(C)(c3ccc(-c4cnc(N)nc4)nc3)C(C)C)no2)cn1
• InChI: InChI=1S/C26H32N8O3/c1-7-36-23(35)25(4,5)15-34-14-18(12-31-34)21-32-22(33-37-21)26(6,16(2)3)19-8-9-20(28-13-19)17-10-29-24(27)30-11-17/h8-14,16H,7,15H2,1-6H3,(H2,27,29,30)
• InChIKey: RNRVDVBOVJOJMN-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 147.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.60
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoate?

The IUPAC name of ethyl 3-[4-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoate (CID 56952037) is ethyl 3-[4-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoate.

What is the SMILES notation for ethyl 3-[4-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoate?

The canonical SMILES for ethyl 3-[4-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoate is CCOC(=O)C(C)(C)Cn1cc(-c2nc(C(C)(c3ccc(-c4cnc(N)nc4)nc3)C(C)C)no2)cn1.

What is the InChIKey of ethyl 3-[4-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoate?

The InChIKey is RNRVDVBOVJOJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O3/c1-7-36-23(35)25(4,5)15-34-14-18(12-31-34)21-32-22(33-37-21)26(6,16(2)3)19-8-9-20(28-13-19)17-10-29-24(27)30-11-17/h8-14,16H,7,15H2,1-6H3,(H2,27,29,30).

What are the key properties of ethyl 3-[4-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoate?

ethyl 3-[4-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoate has a molecular weight of 504.60 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 56952037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).