2-[4-[[6-[cyclopropyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]oxy-3-hydroxypiperidin-1-yl]acetamide

C24H28F2N8O3 — CID 156519614

About 2-[4-[[6-[cyclopropyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]oxy-3-hydroxypiperidin-1-yl]acetamide

2-[4-[[6-[cyclopropyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]oxy-3-hydroxypiperidin-1-yl]acetamide (PubChem CID 156519614) has the molecular formula C24H28F2N8O3 and a molecular weight of 514.54 g/mol. Its IUPAC name is 2-[4-[[6-[cyclopropyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]oxy-3-hydroxypiperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[[6-[cyclopropyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]oxy-3-hydroxypiperidin-1-yl]acetamide
• PubChem CID: 156519614
• Molecular Formula: C24H28F2N8O3
• Molecular Weight: 514.54 g/mol
• Exact Mass: 514.23
• IUPAC Name: 2-[4-[[6-[cyclopropyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]oxy-3-hydroxypiperidin-1-yl]acetamide
• SMILES: NC(=O)CN1CCC(ONc2ncnc(N(Cc3ccc(-n4cccn4)cc3F)C3CC3)c2F)C(O)C1
• InChI: InChI=1S/C24H28F2N8O3/c25-18-10-17(34-8-1-7-30-34)3-2-15(18)11-33(16-4-5-16)24-22(26)23(28-14-29-24)31-37-20-6-9-32(12-19(20)35)13-21(27)36/h1-3,7-8,10,14,16,19-20,35H,4-6,9,11-13H2,(H2,27,36)(H,28,29,31)
• InChIKey: OPVDRJBHABRASZ-UHFFFAOYSA-N
• XLogP: 1.37
• TPSA: 134.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.54
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-[cyclopropyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]oxy-3-hydroxypiperidin-1-yl]acetamide?

The IUPAC name of 2-[4-[[6-[cyclopropyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]oxy-3-hydroxypiperidin-1-yl]acetamide (CID 156519614) is 2-[4-[[6-[cyclopropyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]oxy-3-hydroxypiperidin-1-yl]acetamide.

What is the SMILES notation for 2-[4-[[6-[cyclopropyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]oxy-3-hydroxypiperidin-1-yl]acetamide?

The canonical SMILES for 2-[4-[[6-[cyclopropyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]oxy-3-hydroxypiperidin-1-yl]acetamide is NC(=O)CN1CCC(ONc2ncnc(N(Cc3ccc(-n4cccn4)cc3F)C3CC3)c2F)C(O)C1.

What is the InChIKey of 2-[4-[[6-[cyclopropyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]oxy-3-hydroxypiperidin-1-yl]acetamide?

The InChIKey is OPVDRJBHABRASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N8O3/c25-18-10-17(34-8-1-7-30-34)3-2-15(18)11-33(16-4-5-16)24-22(26)23(28-14-29-24)31-37-20-6-9-32(12-19(20)35)13-21(27)36/h1-3,7-8,10,14,16,19-20,35H,4-6,9,11-13H2,(H2,27,36)(H,28,29,31).

What are the key properties of 2-[4-[[6-[cyclopropyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]oxy-3-hydroxypiperidin-1-yl]acetamide?

2-[4-[[6-[cyclopropyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]oxy-3-hydroxypiperidin-1-yl]acetamide has a molecular weight of 514.54 g/mol, XLogP of 1.37, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[6-[cyclopropyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]oxy-3-hydroxypiperidin-1-yl]acetamide is sourced from PubChem (CID 156519614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).