2-[5-[2-[amino-(5-amino-1,2-dihydropyridin-6-yl)amino]oxy-5-chloropyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide

C28H28ClFN8O5 — CID 175634542

About 2-[5-[2-[amino-(5-amino-1,2-dihydropyridin-6-yl)amino]oxy-5-chloropyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide

2-[5-[2-[amino-(5-amino-1,2-dihydropyridin-6-yl)amino]oxy-5-chloropyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide (PubChem CID 175634542) has the molecular formula C28H28ClFN8O5 and a molecular weight of 611.03 g/mol. Its IUPAC name is 2-[5-[2-[amino-(5-amino-1,2-dihydropyridin-6-yl)amino]oxy-5-chloropyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[5-[2-[amino-(5-amino-1,2-dihydropyridin-6-yl)amino]oxy-5-chloropyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide
• PubChem CID: 175634542
• Molecular Formula: C28H28ClFN8O5
• Molecular Weight: 611.03 g/mol
• Exact Mass: 610.19
• IUPAC Name: 2-[5-[2-[amino-(5-amino-1,2-dihydropyridin-6-yl)amino]oxy-5-chloropyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide
• SMILES: COc1cccc(C(CO)NC(=O)CN2Cc3c(F)cc(-c4nc(ON(N)C5=C(N)C=CCN5)ncc4Cl)cc3C2=O)c1
• InChI: InChI=1S/C28H28ClFN8O5/c1-42-17-5-2-4-15(8-17)23(14-39)35-24(40)13-37-12-19-18(27(37)41)9-16(10-21(19)30)25-20(29)11-34-28(36-25)43-38(32)26-22(31)6-3-7-33-26/h2-6,8-11,23,33,39H,7,12-14,31-32H2,1H3,(H,35,40)
• InChIKey: MSYFZBYCLMELTF-UHFFFAOYSA-N
• XLogP: 1.51
• TPSA: 181.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.03
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[amino-(5-amino-1,2-dihydropyridin-6-yl)amino]oxy-5-chloropyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide?

The IUPAC name of 2-[5-[2-[amino-(5-amino-1,2-dihydropyridin-6-yl)amino]oxy-5-chloropyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide (CID 175634542) is 2-[5-[2-[amino-(5-amino-1,2-dihydropyridin-6-yl)amino]oxy-5-chloropyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide.

What is the SMILES notation for 2-[5-[2-[amino-(5-amino-1,2-dihydropyridin-6-yl)amino]oxy-5-chloropyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide?

The canonical SMILES for 2-[5-[2-[amino-(5-amino-1,2-dihydropyridin-6-yl)amino]oxy-5-chloropyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide is COc1cccc(C(CO)NC(=O)CN2Cc3c(F)cc(-c4nc(ON(N)C5=C(N)C=CCN5)ncc4Cl)cc3C2=O)c1.

What is the InChIKey of 2-[5-[2-[amino-(5-amino-1,2-dihydropyridin-6-yl)amino]oxy-5-chloropyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide?

The InChIKey is MSYFZBYCLMELTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN8O5/c1-42-17-5-2-4-15(8-17)23(14-39)35-24(40)13-37-12-19-18(27(37)41)9-16(10-21(19)30)25-20(29)11-34-28(36-25)43-38(32)26-22(31)6-3-7-33-26/h2-6,8-11,23,33,39H,7,12-14,31-32H2,1H3,(H,35,40).

What are the key properties of 2-[5-[2-[amino-(5-amino-1,2-dihydropyridin-6-yl)amino]oxy-5-chloropyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide?

2-[5-[2-[amino-(5-amino-1,2-dihydropyridin-6-yl)amino]oxy-5-chloropyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide has a molecular weight of 611.03 g/mol, XLogP of 1.51, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-[amino-(5-amino-1,2-dihydropyridin-6-yl)amino]oxy-5-chloropyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 175634542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).