2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(2-methoxyethyl)-N-methylacetamide

C26H30N8O3 — CID 56839122

About 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(2-methoxyethyl)-N-methylacetamide

2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(2-methoxyethyl)-N-methylacetamide (PubChem CID 56839122) has the molecular formula C26H30N8O3 and a molecular weight of 502.58 g/mol. Its IUPAC name is 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(2-methoxyethyl)-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(2-methoxyethyl)-N-methylacetamide
• PubChem CID: 56839122
• Molecular Formula: C26H30N8O3
• Molecular Weight: 502.58 g/mol
• Exact Mass: 502.24
• IUPAC Name: 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(2-methoxyethyl)-N-methylacetamide
• SMILES: COCCN(C)C(=O)Cn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1
• InChI: InChI=1S/C26H30N8O3/c1-26(21-8-9-21,20-6-4-17(5-7-20)18-12-28-25(27)29-13-18)24-31-23(37-32-24)19-14-30-34(15-19)16-22(35)33(2)10-11-36-3/h4-7,12-15,21H,8-11,16H2,1-3H3,(H2,27,28,29)/t26-/m0/s1
• InChIKey: VAXORMMUFBOJPF-SANMLTNESA-N
• XLogP: 2.79
• TPSA: 138.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.58
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(2-methoxyethyl)-N-methylacetamide?

The IUPAC name of 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(2-methoxyethyl)-N-methylacetamide (CID 56839122) is 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(2-methoxyethyl)-N-methylacetamide.

What is the SMILES notation for 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(2-methoxyethyl)-N-methylacetamide?

The canonical SMILES for 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(2-methoxyethyl)-N-methylacetamide is COCCN(C)C(=O)Cn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1.

What is the InChIKey of 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(2-methoxyethyl)-N-methylacetamide?

The InChIKey is VAXORMMUFBOJPF-SANMLTNESA-N. The full InChI is InChI=1S/C26H30N8O3/c1-26(21-8-9-21,20-6-4-17(5-7-20)18-12-28-25(27)29-13-18)24-31-23(37-32-24)19-14-30-34(15-19)16-22(35)33(2)10-11-36-3/h4-7,12-15,21H,8-11,16H2,1-3H3,(H2,27,28,29)/t26-/m0/s1.

What are the key properties of 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(2-methoxyethyl)-N-methylacetamide?

2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(2-methoxyethyl)-N-methylacetamide has a molecular weight of 502.58 g/mol, XLogP of 2.79, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(2-methoxyethyl)-N-methylacetamide is sourced from PubChem (CID 56839122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).