2-[4-[3-[(2R)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxan-4-yl)acetamide

C26H31N9O3 — CID 56952766

About 2-[4-[3-[(2R)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxan-4-yl)acetamide

2-[4-[3-[(2R)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxan-4-yl)acetamide (PubChem CID 56952766) has the molecular formula C26H31N9O3 and a molecular weight of 517.59 g/mol. Its IUPAC name is 2-[4-[3-[(2R)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxan-4-yl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[3-[(2R)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxan-4-yl)acetamide
• PubChem CID: 56952766
• Molecular Formula: C26H31N9O3
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.25
• IUPAC Name: 2-[4-[3-[(2R)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxan-4-yl)acetamide
• SMILES: CC(C)[C@](C)(c1ccc(-c2cnc(N)nc2)nc1)c1noc(-c2cnn(CC(=O)NC3CCOCC3)c2)n1
• InChI: InChI=1S/C26H31N9O3/c1-16(2)26(3,19-4-5-21(28-13-19)17-10-29-25(27)30-11-17)24-33-23(38-34-24)18-12-31-35(14-18)15-22(36)32-20-6-8-37-9-7-20/h4-5,10-14,16,20H,6-9,15H2,1-3H3,(H,32,36)(H2,27,29,30)/t26-/m1/s1
• InChIKey: ZPUGUHPRYGLGTA-AREMUKBSSA-N
• XLogP: 2.62
• TPSA: 159.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[4-[3-[(2R)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxan-4-yl)acetamide (CID 56952766) is 2-[4-[3-[(2R)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxan-4-yl)acetamide.

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

The canonical SMILES for 2-[4-[3-[(2R)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxan-4-yl)acetamide is CC(C)[C@](C)(c1ccc(-c2cnc(N)nc2)nc1)c1noc(-c2cnn(CC(=O)NC3CCOCC3)c2)n1.

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

The InChIKey is ZPUGUHPRYGLGTA-AREMUKBSSA-N. The full InChI is InChI=1S/C26H31N9O3/c1-16(2)26(3,19-4-5-21(28-13-19)17-10-29-25(27)30-11-17)24-33-23(38-34-24)18-12-31-35(14-18)15-22(36)32-20-6-8-37-9-7-20/h4-5,10-14,16,20H,6-9,15H2,1-3H3,(H,32,36)(H2,27,29,30)/t26-/m1/s1.

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

2-[4-[3-[(2R)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxan-4-yl)acetamide has a molecular weight of 517.59 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[(2R)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxan-4-yl)acetamide is sourced from PubChem (CID 56952766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).