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-(2-methoxyethyl)acetamide

C24H29N9O3 — CID 56952765

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-(2-methoxyethyl)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-(2-methoxyethyl)acetamide (PubChem CID 56952765) has the molecular formula C24H29N9O3 and a molecular weight of 491.56 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-(2-methoxyethyl)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-(2-methoxyethyl)acetamide
• PubChem CID: 56952765
• Molecular Formula: C24H29N9O3
• Molecular Weight: 491.56 g/mol
• Exact Mass: 491.24
• 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-(2-methoxyethyl)acetamide
• SMILES: COCCNC(=O)Cn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)nc3)C(C)C)no2)cn1
• InChI: InChI=1S/C24H29N9O3/c1-15(2)24(3,18-5-6-19(27-12-18)16-9-28-23(25)29-10-16)22-31-21(36-32-22)17-11-30-33(13-17)14-20(34)26-7-8-35-4/h5-6,9-13,15H,7-8,14H2,1-4H3,(H,26,34)(H2,25,28,29)/t24-/m1/s1
• InChIKey: DFXSEHYZVDKCHA-XMMPIXPASA-N
• XLogP: 2.09
• TPSA: 159.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.56
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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-(2-methoxyethyl)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-(2-methoxyethyl)acetamide (CID 56952765) 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-(2-methoxyethyl)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-(2-methoxyethyl)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-(2-methoxyethyl)acetamide is COCCNC(=O)Cn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)nc3)C(C)C)no2)cn1.

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-(2-methoxyethyl)acetamide?

The InChIKey is DFXSEHYZVDKCHA-XMMPIXPASA-N. The full InChI is InChI=1S/C24H29N9O3/c1-15(2)24(3,18-5-6-19(27-12-18)16-9-28-23(25)29-10-16)22-31-21(36-32-22)17-11-30-33(13-17)14-20(34)26-7-8-35-4/h5-6,9-13,15H,7-8,14H2,1-4H3,(H,26,34)(H2,25,28,29)/t24-/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-(2-methoxyethyl)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-(2-methoxyethyl)acetamide has a molecular weight of 491.56 g/mol, XLogP of 2.09, 10 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-(2-methoxyethyl)acetamide is sourced from PubChem (CID 56952765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).