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

C28H28F2N8O5S2 — CID 122625343

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

2-[2-fluoro-4-[1-(2-fluoro-3-nitrophenyl)cyclopropyl]sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperazin-1-ylpyrimidin-4-amine (PubChem CID 122625343) has the molecular formula C28H28F2N8O5S2 and a molecular weight of 658.71 g/mol. Its IUPAC name is 2-[2-fluoro-4-[1-(2-fluoro-3-nitrophenyl)cyclopropyl]sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperazin-1-ylpyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[2-fluoro-4-[1-(2-fluoro-3-nitrophenyl)cyclopropyl]sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperazin-1-ylpyrimidin-4-amine
• PubChem CID: 122625343
• Molecular Formula: C28H28F2N8O5S2
• Molecular Weight: 658.71 g/mol
• Exact Mass: 658.16
• IUPAC Name: 2-[2-fluoro-4-[1-(2-fluoro-3-nitrophenyl)cyclopropyl]sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperazin-1-ylpyrimidin-4-amine
• SMILES: COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)C3(c4cccc([N+](=O)[O-])c4F)CC3)cc2F)nc1N1CCNCC1
• InChI: InChI=1S/C28H28F2N8O5S2/c1-16-14-22(36-35-16)32-25-24(43-2)26(37-12-10-31-11-13-37)34-27(33-25)44-21-7-6-17(15-19(21)29)45(41,42)28(8-9-28)18-4-3-5-20(23(18)30)38(39)40/h3-7,14-15,31H,8-13H2,1-2H3,(H2,32,33,34,35,36)
• InChIKey: WRIXKEQWCMBDIE-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 168.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.71
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[2-fluoro-4-[1-(2-fluoro-3-nitrophenyl)cyclopropyl]sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperazin-1-ylpyrimidin-4-amine?

The IUPAC name of 2-[2-fluoro-4-[1-(2-fluoro-3-nitrophenyl)cyclopropyl]sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperazin-1-ylpyrimidin-4-amine (CID 122625343) is 2-[2-fluoro-4-[1-(2-fluoro-3-nitrophenyl)cyclopropyl]sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperazin-1-ylpyrimidin-4-amine.

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

The canonical SMILES for 2-[2-fluoro-4-[1-(2-fluoro-3-nitrophenyl)cyclopropyl]sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperazin-1-ylpyrimidin-4-amine is COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)C3(c4cccc([N+](=O)[O-])c4F)CC3)cc2F)nc1N1CCNCC1.

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

The InChIKey is WRIXKEQWCMBDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N8O5S2/c1-16-14-22(36-35-16)32-25-24(43-2)26(37-12-10-31-11-13-37)34-27(33-25)44-21-7-6-17(15-19(21)29)45(41,42)28(8-9-28)18-4-3-5-20(23(18)30)38(39)40/h3-7,14-15,31H,8-13H2,1-2H3,(H2,32,33,34,35,36).

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

2-[2-fluoro-4-[1-(2-fluoro-3-nitrophenyl)cyclopropyl]sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperazin-1-ylpyrimidin-4-amine has a molecular weight of 658.71 g/mol, XLogP of 4.47, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-4-[1-(2-fluoro-3-nitrophenyl)cyclopropyl]sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperazin-1-ylpyrimidin-4-amine is sourced from PubChem (CID 122625343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).