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

C26H31N9O3 — CID 77476378

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

2-[4-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 77476378) has the molecular formula C26H31N9O3 and a molecular weight of 517.59 g/mol. Its IUPAC name is 2-[4-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
• PubChem CID: 77476378
• Molecular Formula: C26H31N9O3
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.25
• IUPAC Name: 2-[4-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
• SMILES: CC(C)C(C)(c1ccc(-c2cnc(N)nc2)nc1)c1noc(-c2cnn(CC(=O)NCC3CCCO3)c2)n1
• InChI: InChI=1S/C26H31N9O3/c1-16(2)26(3,19-6-7-21(28-12-19)17-9-30-25(27)31-10-17)24-33-23(38-34-24)18-11-32-35(14-18)15-22(36)29-13-20-5-4-8-37-20/h6-7,9-12,14,16,20H,4-5,8,13,15H2,1-3H3,(H,29,36)(H2,27,30,31)
• InChIKey: CIKRQWHGIGWKJX-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 159.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• 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-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide?

The IUPAC name of 2-[4-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide (CID 77476378) is 2-[4-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide.

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

The canonical SMILES for 2-[4-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide is CC(C)C(C)(c1ccc(-c2cnc(N)nc2)nc1)c1noc(-c2cnn(CC(=O)NCC3CCCO3)c2)n1.

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

The InChIKey is CIKRQWHGIGWKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N9O3/c1-16(2)26(3,19-6-7-21(28-12-19)17-9-30-25(27)31-10-17)24-33-23(38-34-24)18-11-32-35(14-18)15-22(36)29-13-20-5-4-8-37-20/h6-7,9-12,14,16,20H,4-5,8,13,15H2,1-3H3,(H,29,36)(H2,27,30,31).

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

2-[4-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 517.59 g/mol, XLogP of 2.62, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 77476378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).