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

C27H25F5N6O4S2 — CID 122635384

IUPAC2-[2-fluoro-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]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)Cc3cccc(C(F)(F)F)c3F)cc2F)nc1N1CCOCC1
InChIInChI=1S/C27H25F5N6O4S2/c1-15-12-21(37-36-15)33-24-23(41-2)25(38-8-10-42-11-9-38)35-26(34-24)43-20-7-6-17(13-19(20)28)44(39,40)14-16-4-3-5-18(22(16)29)27(30,31)32/h3-7,12-13H,8-11,14H2,1-2H3,(H2,33,34,35,36,37)
InChIKeyRHXWAORXEQXZLI-UHFFFAOYSA-N
MW656.66 g/mol
LogP5.52
Rot. Bonds9

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

2-[2-fluoro-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine (PubChem CID 122635384) has the molecular formula C27H25F5N6O4S2 and a molecular weight of 656.66 g/mol. Its IUPAC name is 2-[2-fluoro-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[2-fluoro-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine
PubChem CID122635384
Molecular FormulaC27H25F5N6O4S2
Molecular Weight656.66 g/mol
Exact Mass656.13
IUPAC Name2-[2-fluoro-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]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)Cc3cccc(C(F)(F)F)c3F)cc2F)nc1N1CCOCC1
InChIInChI=1S/C27H25F5N6O4S2/c1-15-12-21(37-36-15)33-24-23(41-2)25(38-8-10-42-11-9-38)35-26(34-24)43-20-7-6-17(13-19(20)28)44(39,40)14-16-4-3-5-18(22(16)29)27(30,31)32/h3-7,12-13H,8-11,14H2,1-2H3,(H2,33,34,35,36,37)
InChIKeyRHXWAORXEQXZLI-UHFFFAOYSA-N
XLogP5.52
TPSA122.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.66
LogP ≤ 55.52
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-[[2-fluoro-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine?
The IUPAC name of 2-[2-fluoro-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine (CID 122635384) is 2-[2-fluoro-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]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-[[2-fluoro-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine?
The canonical SMILES for 2-[2-fluoro-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]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)Cc3cccc(C(F)(F)F)c3F)cc2F)nc1N1CCOCC1.
What is the InChIKey of 2-[2-fluoro-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine?
The InChIKey is RHXWAORXEQXZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F5N6O4S2/c1-15-12-21(37-36-15)33-24-23(41-2)25(38-8-10-42-11-9-38)35-26(34-24)43-20-7-6-17(13-19(20)28)44(39,40)14-16-4-3-5-18(22(16)29)27(30,31)32/h3-7,12-13H,8-11,14H2,1-2H3,(H2,33,34,35,36,37).
What are the key properties of 2-[2-fluoro-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine?
2-[2-fluoro-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine has a molecular weight of 656.66 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 122635384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).