5-[6-(1-methylsulfonylpiperidin-4-yl)oxy-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine

C19H24F3N7O4S — CID 59507875

IUPAC5-[6-(1-methylsulfonylpiperidin-4-yl)oxy-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCC(Oc2cc(-c3cnc(N)nc3C(F)(F)F)nc(N3CCOCC3)n2)CC1
InChIInChI=1S/C19H24F3N7O4S/c1-34(30,31)29-4-2-12(3-5-29)33-15-10-14(25-18(26-15)28-6-8-32-9-7-28)13-11-24-17(23)27-16(13)19(20,21)22/h10-12H,2-9H2,1H3,(H2,23,24,27)
InChIKeyXEDGKAFKENFTHX-UHFFFAOYSA-N
MW503.51 g/mol
LogP1.17
Rot. Bonds5

About 5-[6-(1-methylsulfonylpiperidin-4-yl)oxy-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine

5-[6-(1-methylsulfonylpiperidin-4-yl)oxy-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 59507875) has the molecular formula C19H24F3N7O4S and a molecular weight of 503.51 g/mol. Its IUPAC name is 5-[6-(1-methylsulfonylpiperidin-4-yl)oxy-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-[6-(1-methylsulfonylpiperidin-4-yl)oxy-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID59507875
Molecular FormulaC19H24F3N7O4S
Molecular Weight503.51 g/mol
Exact Mass503.16
IUPAC Name5-[6-(1-methylsulfonylpiperidin-4-yl)oxy-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCC(Oc2cc(-c3cnc(N)nc3C(F)(F)F)nc(N3CCOCC3)n2)CC1
InChIInChI=1S/C19H24F3N7O4S/c1-34(30,31)29-4-2-12(3-5-29)33-15-10-14(25-18(26-15)28-6-8-32-9-7-28)13-11-24-17(23)27-16(13)19(20,21)22/h10-12H,2-9H2,1H3,(H2,23,24,27)
InChIKeyXEDGKAFKENFTHX-UHFFFAOYSA-N
XLogP1.17
TPSA136.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.51
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(1-methylsulfonylpiperidin-4-yl)oxy-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 5-[6-(1-methylsulfonylpiperidin-4-yl)oxy-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine (CID 59507875) is 5-[6-(1-methylsulfonylpiperidin-4-yl)oxy-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 5-[6-(1-methylsulfonylpiperidin-4-yl)oxy-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 5-[6-(1-methylsulfonylpiperidin-4-yl)oxy-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine is CS(=O)(=O)N1CCC(Oc2cc(-c3cnc(N)nc3C(F)(F)F)nc(N3CCOCC3)n2)CC1.
What is the InChIKey of 5-[6-(1-methylsulfonylpiperidin-4-yl)oxy-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is XEDGKAFKENFTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N7O4S/c1-34(30,31)29-4-2-12(3-5-29)33-15-10-14(25-18(26-15)28-6-8-32-9-7-28)13-11-24-17(23)27-16(13)19(20,21)22/h10-12H,2-9H2,1H3,(H2,23,24,27).
What are the key properties of 5-[6-(1-methylsulfonylpiperidin-4-yl)oxy-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine?
5-[6-(1-methylsulfonylpiperidin-4-yl)oxy-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 503.51 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(1-methylsulfonylpiperidin-4-yl)oxy-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 59507875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).