3-(furan-2-yl)-1-[4-(5-methylsulfonyl-2-morpholin-4-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one

C21H28N4O5S — CID 95798580

IUPAC3-(furan-2-yl)-1-[4-(5-methylsulfonyl-2-morpholin-4-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
SMILESCS(=O)(=O)c1cnc(N2CCOCC2)nc1C1CCN(C(=O)CCc2ccco2)CC1
InChIInChI=1S/C21H28N4O5S/c1-31(27,28)18-15-22-21(25-10-13-29-14-11-25)23-20(18)16-6-8-24(9-7-16)19(26)5-4-17-3-2-12-30-17/h2-3,12,15-16H,4-11,13-14H2,1H3
InChIKeyYDBQXNYZEVYYHP-UHFFFAOYSA-N
MW448.55 g/mol
LogP1.65
Rot. Bonds6

About 3-(furan-2-yl)-1-[4-(5-methylsulfonyl-2-morpholin-4-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one

3-(furan-2-yl)-1-[4-(5-methylsulfonyl-2-morpholin-4-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one (PubChem CID 95798580) has the molecular formula C21H28N4O5S and a molecular weight of 448.55 g/mol. Its IUPAC name is 3-(furan-2-yl)-1-[4-(5-methylsulfonyl-2-morpholin-4-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(furan-2-yl)-1-[4-(5-methylsulfonyl-2-morpholin-4-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
PubChem CID95798580
Molecular FormulaC21H28N4O5S
Molecular Weight448.55 g/mol
Exact Mass448.18
IUPAC Name3-(furan-2-yl)-1-[4-(5-methylsulfonyl-2-morpholin-4-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
SMILESCS(=O)(=O)c1cnc(N2CCOCC2)nc1C1CCN(C(=O)CCc2ccco2)CC1
InChIInChI=1S/C21H28N4O5S/c1-31(27,28)18-15-22-21(25-10-13-29-14-11-25)23-20(18)16-6-8-24(9-7-16)19(26)5-4-17-3-2-12-30-17/h2-3,12,15-16H,4-11,13-14H2,1H3
InChIKeyYDBQXNYZEVYYHP-UHFFFAOYSA-N
XLogP1.65
TPSA105.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-1-[4-(5-methylsulfonyl-2-morpholin-4-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(furan-2-yl)-1-[4-(5-methylsulfonyl-2-morpholin-4-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one (CID 95798580) is 3-(furan-2-yl)-1-[4-(5-methylsulfonyl-2-morpholin-4-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(furan-2-yl)-1-[4-(5-methylsulfonyl-2-morpholin-4-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(furan-2-yl)-1-[4-(5-methylsulfonyl-2-morpholin-4-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one is CS(=O)(=O)c1cnc(N2CCOCC2)nc1C1CCN(C(=O)CCc2ccco2)CC1.
What is the InChIKey of 3-(furan-2-yl)-1-[4-(5-methylsulfonyl-2-morpholin-4-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one?
The InChIKey is YDBQXNYZEVYYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5S/c1-31(27,28)18-15-22-21(25-10-13-29-14-11-25)23-20(18)16-6-8-24(9-7-16)19(26)5-4-17-3-2-12-30-17/h2-3,12,15-16H,4-11,13-14H2,1H3.
What are the key properties of 3-(furan-2-yl)-1-[4-(5-methylsulfonyl-2-morpholin-4-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one?
3-(furan-2-yl)-1-[4-(5-methylsulfonyl-2-morpholin-4-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one has a molecular weight of 448.55 g/mol, XLogP of 1.65, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-1-[4-(5-methylsulfonyl-2-morpholin-4-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 95798580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).