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

C26H23F2N7O5S — CID 142603997

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

(2-fluoro-3-nitrosophenyl) 3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylbenzoate (PubChem CID 142603997) has the molecular formula C26H23F2N7O5S and a molecular weight of 583.58 g/mol. Its IUPAC name is (2-fluoro-3-nitrosophenyl) 3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylbenzoate.

Molecular Properties

• Compound Name: (2-fluoro-3-nitrosophenyl) 3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylbenzoate
• PubChem CID: 142603997
• Molecular Formula: C26H23F2N7O5S
• Molecular Weight: 583.58 g/mol
• Exact Mass: 583.14
• IUPAC Name: (2-fluoro-3-nitrosophenyl) 3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylbenzoate
• SMILES: COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(C(=O)Oc3cccc(N=O)c3F)cc2F)nc1N1CCOCC1
• InChI: InChI=1S/C26H23F2N7O5S/c1-14-12-20(33-32-14)29-23-22(38-2)24(35-8-10-39-11-9-35)31-26(30-23)41-19-7-6-15(13-16(19)27)25(36)40-18-5-3-4-17(34-37)21(18)28/h3-7,12-13H,8-11H2,1-2H3,(H2,29,30,31,32,33)
• InChIKey: WVNPAJCOFMMNFG-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 143.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	583.58
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2-fluoro-3-nitrosophenyl) 3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylbenzoate (CID 142603997) is (2-fluoro-3-nitrosophenyl) 3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylbenzoate.

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

The canonical SMILES for (2-fluoro-3-nitrosophenyl) 3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylbenzoate is COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(C(=O)Oc3cccc(N=O)c3F)cc2F)nc1N1CCOCC1.

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

The InChIKey is WVNPAJCOFMMNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N7O5S/c1-14-12-20(33-32-14)29-23-22(38-2)24(35-8-10-39-11-9-35)31-26(30-23)41-19-7-6-15(13-16(19)27)25(36)40-18-5-3-4-17(34-37)21(18)28/h3-7,12-13H,8-11H2,1-2H3,(H2,29,30,31,32,33).

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

(2-fluoro-3-nitrosophenyl) 3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylbenzoate has a molecular weight of 583.58 g/mol, XLogP of 5.14, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2-fluoro-3-nitrosophenyl) 3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylbenzoate is sourced from PubChem (CID 142603997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).