2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide

C25H27N9O3 — CID 66828227

About 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide

2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 66828227) has the molecular formula C25H27N9O3 and a molecular weight of 501.55 g/mol. Its IUPAC name is 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
• PubChem CID: 66828227
• Molecular Formula: C25H27N9O3
• Molecular Weight: 501.55 g/mol
• Exact Mass: 501.22
• IUPAC Name: 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
• SMILES: Nc1ncc(-c2ccc(C3(c4noc(-c5cnn(CC(=O)NCC6CCCO6)c5)n4)CCC3)cn2)cn1
• InChI: InChI=1S/C25H27N9O3/c26-24-29-9-16(10-30-24)20-5-4-18(12-27-20)25(6-2-7-25)23-32-22(37-33-23)17-11-31-34(14-17)15-21(35)28-13-19-3-1-8-36-19/h4-5,9-12,14,19H,1-3,6-8,13,15H2,(H,28,35)(H2,26,29,30)
• InChIKey: OLINZFONJPUTOG-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 159.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.55
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide?

The IUPAC name of 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide (CID 66828227) is 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide?

The canonical SMILES for 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide is Nc1ncc(-c2ccc(C3(c4noc(-c5cnn(CC(=O)NCC6CCCO6)c5)n4)CCC3)cn2)cn1.

What is the InChIKey of 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide?

The InChIKey is OLINZFONJPUTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N9O3/c26-24-29-9-16(10-30-24)20-5-4-18(12-27-20)25(6-2-7-25)23-32-22(37-33-23)17-11-31-34(14-17)15-21(35)28-13-19-3-1-8-36-19/h4-5,9-12,14,19H,1-3,6-8,13,15H2,(H,28,35)(H2,26,29,30).

What are the key properties of 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide?

2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 501.55 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 66828227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).