2-fluoro-N-[3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]-3-nitrobenzamide

C26H24F2N8O5S — CID 122625314

About 2-fluoro-N-[3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]-3-nitrobenzamide

2-fluoro-N-[3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]-3-nitrobenzamide (PubChem CID 122625314) has the molecular formula C26H24F2N8O5S and a molecular weight of 598.59 g/mol. Its IUPAC name is 2-fluoro-N-[3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]-3-nitrobenzamide
• PubChem CID: 122625314
• Molecular Formula: C26H24F2N8O5S
• Molecular Weight: 598.59 g/mol
• Exact Mass: 598.16
• IUPAC Name: 2-fluoro-N-[3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]-3-nitrobenzamide
• SMILES: COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3F)cc2F)nc1N1CCOCC1
• InChI: InChI=1S/C26H24F2N8O5S/c1-14-12-20(34-33-14)30-23-22(40-2)24(35-8-10-41-11-9-35)32-26(31-23)42-19-7-6-15(13-17(19)27)29-25(37)16-4-3-5-18(21(16)28)36(38)39/h3-7,12-13H,8-11H2,1-2H3,(H,29,37)(H2,30,31,32,33,34)
• InChIKey: HERCRWMVSCYHCS-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 160.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.59
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]-3-nitrobenzamide?

The IUPAC name of 2-fluoro-N-[3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]-3-nitrobenzamide (CID 122625314) is 2-fluoro-N-[3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]-3-nitrobenzamide.

What is the SMILES notation for 2-fluoro-N-[3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]-3-nitrobenzamide?

The canonical SMILES for 2-fluoro-N-[3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]-3-nitrobenzamide is COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3F)cc2F)nc1N1CCOCC1.

What is the InChIKey of 2-fluoro-N-[3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]-3-nitrobenzamide?

The InChIKey is HERCRWMVSCYHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N8O5S/c1-14-12-20(34-33-14)30-23-22(40-2)24(35-8-10-41-11-9-35)32-26(31-23)42-19-7-6-15(13-17(19)27)29-25(37)16-4-3-5-18(21(16)28)36(38)39/h3-7,12-13H,8-11H2,1-2H3,(H,29,37)(H2,30,31,32,33,34).

What are the key properties of 2-fluoro-N-[3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]-3-nitrobenzamide?

2-fluoro-N-[3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]-3-nitrobenzamide has a molecular weight of 598.59 g/mol, XLogP of 4.69, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]-3-nitrobenzamide is sourced from PubChem (CID 122625314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).