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

C26H24F3N7O6S2 — CID 122625457

IUPAC2-[2-fluoro-4-[fluoro-(2-fluoro-3-nitrophenyl)methyl]sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine
SMILESCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)C(F)c3cccc([N+](=O)[O-])c3F)cc2F)nc1N1CCOCC1
InChIInChI=1S/C26H24F3N7O6S2/c1-14-12-20(34-33-14)30-24-22(41-2)25(35-8-10-42-11-9-35)32-26(31-24)43-19-7-6-15(13-17(19)27)44(39,40)23(29)16-4-3-5-18(21(16)28)36(37)38/h3-7,12-13,23H,8-11H2,1-2H3,(H2,30,31,32,33,34)
InChIKeyKNWJRSJVKSKPAE-UHFFFAOYSA-N
MW651.65 g/mol
LogP4.88
Rot. Bonds10

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

2-[2-fluoro-4-[fluoro-(2-fluoro-3-nitrophenyl)methyl]sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine (PubChem CID 122625457) has the molecular formula C26H24F3N7O6S2 and a molecular weight of 651.65 g/mol. Its IUPAC name is 2-[2-fluoro-4-[fluoro-(2-fluoro-3-nitrophenyl)methyl]sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[2-fluoro-4-[fluoro-(2-fluoro-3-nitrophenyl)methyl]sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine
PubChem CID122625457
Molecular FormulaC26H24F3N7O6S2
Molecular Weight651.65 g/mol
Exact Mass651.12
IUPAC Name2-[2-fluoro-4-[fluoro-(2-fluoro-3-nitrophenyl)methyl]sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine
SMILESCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)C(F)c3cccc([N+](=O)[O-])c3F)cc2F)nc1N1CCOCC1
InChIInChI=1S/C26H24F3N7O6S2/c1-14-12-20(34-33-14)30-24-22(41-2)25(35-8-10-42-11-9-35)32-26(31-24)43-19-7-6-15(13-17(19)27)44(39,40)23(29)16-4-3-5-18(21(16)28)36(37)38/h3-7,12-13,23H,8-11H2,1-2H3,(H2,30,31,32,33,34)
InChIKeyKNWJRSJVKSKPAE-UHFFFAOYSA-N
XLogP4.88
TPSA165.47 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.65
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[fluoro-(2-fluoro-3-nitrophenyl)methyl]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-[fluoro-(2-fluoro-3-nitrophenyl)methyl]sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine (CID 122625457) is 2-[2-fluoro-4-[fluoro-(2-fluoro-3-nitrophenyl)methyl]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-[fluoro-(2-fluoro-3-nitrophenyl)methyl]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-[fluoro-(2-fluoro-3-nitrophenyl)methyl]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)C(F)c3cccc([N+](=O)[O-])c3F)cc2F)nc1N1CCOCC1.
What is the InChIKey of 2-[2-fluoro-4-[fluoro-(2-fluoro-3-nitrophenyl)methyl]sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine?
The InChIKey is KNWJRSJVKSKPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N7O6S2/c1-14-12-20(34-33-14)30-24-22(41-2)25(35-8-10-42-11-9-35)32-26(31-24)43-19-7-6-15(13-17(19)27)44(39,40)23(29)16-4-3-5-18(21(16)28)36(37)38/h3-7,12-13,23H,8-11H2,1-2H3,(H2,30,31,32,33,34).
What are the key properties of 2-[2-fluoro-4-[fluoro-(2-fluoro-3-nitrophenyl)methyl]sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine?
2-[2-fluoro-4-[fluoro-(2-fluoro-3-nitrophenyl)methyl]sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine has a molecular weight of 651.65 g/mol, XLogP of 4.88, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[fluoro-(2-fluoro-3-nitrophenyl)methyl]sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 122625457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).