2-[2-fluoro-4-(3-nitrosophenyl)sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine

C25H24FN7O5S2 — CID 145169723

About 2-[2-fluoro-4-(3-nitrosophenyl)sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine

2-[2-fluoro-4-(3-nitrosophenyl)sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine (PubChem CID 145169723) has the molecular formula C25H24FN7O5S2 and a molecular weight of 585.64 g/mol. Its IUPAC name is 2-[2-fluoro-4-(3-nitrosophenyl)sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[2-fluoro-4-(3-nitrosophenyl)sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine
• PubChem CID: 145169723
• Molecular Formula: C25H24FN7O5S2
• Molecular Weight: 585.64 g/mol
• Exact Mass: 585.13
• IUPAC Name: 2-[2-fluoro-4-(3-nitrosophenyl)sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine
• SMILES: COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)c3cccc(N=O)c3)cc2F)nc1N1CCOCC1
• InChI: InChI=1S/C25H24FN7O5S2/c1-15-12-21(31-30-15)27-23-22(37-2)24(33-8-10-38-11-9-33)29-25(28-23)39-20-7-6-18(14-19(20)26)40(35,36)17-5-3-4-16(13-17)32-34/h3-7,12-14H,8-11H2,1-2H3,(H2,27,28,29,30,31)
• InChIKey: QRCOMXAELLRQFB-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 151.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.64
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 2-[2-fluoro-4-(3-nitrosophenyl)sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine (CID 145169723) is 2-[2-fluoro-4-(3-nitrosophenyl)sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine.

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

The canonical SMILES for 2-[2-fluoro-4-(3-nitrosophenyl)sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine is COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)c3cccc(N=O)c3)cc2F)nc1N1CCOCC1.

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

The InChIKey is QRCOMXAELLRQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7O5S2/c1-15-12-21(31-30-15)27-23-22(37-2)24(33-8-10-38-11-9-33)29-25(28-23)39-20-7-6-18(14-19(20)26)40(35,36)17-5-3-4-16(13-17)32-34/h3-7,12-14H,8-11H2,1-2H3,(H2,27,28,29,30,31).

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

2-[2-fluoro-4-(3-nitrosophenyl)sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine has a molecular weight of 585.64 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-4-(3-nitrosophenyl)sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 145169723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).