2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-methyl-N-(oxan-3-yl)acetamide

C27H30N8O3 — CID 56849177

About 2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-methyl-N-(oxan-3-yl)acetamide

2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-methyl-N-(oxan-3-yl)acetamide (PubChem CID 56849177) has the molecular formula C27H30N8O3 and a molecular weight of 514.59 g/mol. Its IUPAC name is 2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-methyl-N-(oxan-3-yl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-methyl-N-(oxan-3-yl)acetamide
• PubChem CID: 56849177
• Molecular Formula: C27H30N8O3
• Molecular Weight: 514.59 g/mol
• Exact Mass: 514.24
• IUPAC Name: 2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-methyl-N-(oxan-3-yl)acetamide
• SMILES: CN(C(=O)Cn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)cc4)CCC3)no2)cn1)C1CCCOC1
• InChI: InChI=1S/C27H30N8O3/c1-34(22-4-2-11-37-17-22)23(36)16-35-15-20(14-31-35)24-32-25(33-38-24)27(9-3-10-27)21-7-5-18(6-8-21)19-12-29-26(28)30-13-19/h5-8,12-15,22H,2-4,9-11,16-17H2,1H3,(H2,28,29,30)
• InChIKey: ACYUIFYFFUZSLW-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 138.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.59
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-methyl-N-(oxan-3-yl)acetamide?

The IUPAC name of 2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-methyl-N-(oxan-3-yl)acetamide (CID 56849177) is 2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-methyl-N-(oxan-3-yl)acetamide.

What is the SMILES notation for 2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-methyl-N-(oxan-3-yl)acetamide?

The canonical SMILES for 2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-methyl-N-(oxan-3-yl)acetamide is CN(C(=O)Cn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)cc4)CCC3)no2)cn1)C1CCCOC1.

What is the InChIKey of 2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-methyl-N-(oxan-3-yl)acetamide?

The InChIKey is ACYUIFYFFUZSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O3/c1-34(22-4-2-11-37-17-22)23(36)16-35-15-20(14-31-35)24-32-25(33-38-24)27(9-3-10-27)21-7-5-18(6-8-21)19-12-29-26(28)30-13-19/h5-8,12-15,22H,2-4,9-11,16-17H2,1H3,(H2,28,29,30).

What are the key properties of 2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-methyl-N-(oxan-3-yl)acetamide?

2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-methyl-N-(oxan-3-yl)acetamide has a molecular weight of 514.59 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-methyl-N-(oxan-3-yl)acetamide is sourced from PubChem (CID 56849177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).