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

C26H27FN6O4S2 — CID 122635368

IUPAC2-[2-fluoro-4-(3-methylphenyl)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)c3cccc(C)c3)cc2F)nc1N1CCOCC1
InChIInChI=1S/C26H27FN6O4S2/c1-16-5-4-6-18(13-16)39(34,35)19-7-8-21(20(27)15-19)38-26-29-24(28-22-14-17(2)31-32-22)23(36-3)25(30-26)33-9-11-37-12-10-33/h4-8,13-15H,9-12H2,1-3H3,(H2,28,29,30,31,32)
InChIKeyNMKVCZPMAMTZIK-UHFFFAOYSA-N
MW570.67 g/mol
LogP4.53
Rot. Bonds8

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

2-[2-fluoro-4-(3-methylphenyl)sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine (PubChem CID 122635368) has the molecular formula C26H27FN6O4S2 and a molecular weight of 570.67 g/mol. Its IUPAC name is 2-[2-fluoro-4-(3-methylphenyl)sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[2-fluoro-4-(3-methylphenyl)sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine
PubChem CID122635368
Molecular FormulaC26H27FN6O4S2
Molecular Weight570.67 g/mol
Exact Mass570.15
IUPAC Name2-[2-fluoro-4-(3-methylphenyl)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)c3cccc(C)c3)cc2F)nc1N1CCOCC1
InChIInChI=1S/C26H27FN6O4S2/c1-16-5-4-6-18(13-16)39(34,35)19-7-8-21(20(27)15-19)38-26-29-24(28-22-14-17(2)31-32-22)23(36-3)25(30-26)33-9-11-37-12-10-33/h4-8,13-15H,9-12H2,1-3H3,(H2,28,29,30,31,32)
InChIKeyNMKVCZPMAMTZIK-UHFFFAOYSA-N
XLogP4.53
TPSA122.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.67
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(3-methylphenyl)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-methylphenyl)sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine (CID 122635368) is 2-[2-fluoro-4-(3-methylphenyl)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-methylphenyl)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-methylphenyl)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(C)c3)cc2F)nc1N1CCOCC1.
What is the InChIKey of 2-[2-fluoro-4-(3-methylphenyl)sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine?
The InChIKey is NMKVCZPMAMTZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O4S2/c1-16-5-4-6-18(13-16)39(34,35)19-7-8-21(20(27)15-19)38-26-29-24(28-22-14-17(2)31-32-22)23(36-3)25(30-26)33-9-11-37-12-10-33/h4-8,13-15H,9-12H2,1-3H3,(H2,28,29,30,31,32).
What are the key properties of 2-[2-fluoro-4-(3-methylphenyl)sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine?
2-[2-fluoro-4-(3-methylphenyl)sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine has a molecular weight of 570.67 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(3-methylphenyl)sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 122635368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).