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

C22H30N4O4S — CID 95798552

IUPAC3-(5-methylfuran-2-yl)-1-[4-(5-methylsulfonyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
SMILESCc1ccc(CCC(=O)N2CCC(c3nc(N4CCCC4)ncc3S(C)(=O)=O)CC2)o1
InChIInChI=1S/C22H30N4O4S/c1-16-5-6-18(30-16)7-8-20(27)25-13-9-17(10-14-25)21-19(31(2,28)29)15-23-22(24-21)26-11-3-4-12-26/h5-6,15,17H,3-4,7-14H2,1-2H3
InChIKeyBAKKKMCFWDNPAE-UHFFFAOYSA-N
MW446.57 g/mol
LogP2.72
Rot. Bonds6

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

3-(5-methylfuran-2-yl)-1-[4-(5-methylsulfonyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one (PubChem CID 95798552) has the molecular formula C22H30N4O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is 3-(5-methylfuran-2-yl)-1-[4-(5-methylsulfonyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(5-methylfuran-2-yl)-1-[4-(5-methylsulfonyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
PubChem CID95798552
Molecular FormulaC22H30N4O4S
Molecular Weight446.57 g/mol
Exact Mass446.20
IUPAC Name3-(5-methylfuran-2-yl)-1-[4-(5-methylsulfonyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
SMILESCc1ccc(CCC(=O)N2CCC(c3nc(N4CCCC4)ncc3S(C)(=O)=O)CC2)o1
InChIInChI=1S/C22H30N4O4S/c1-16-5-6-18(30-16)7-8-20(27)25-13-9-17(10-14-25)21-19(31(2,28)29)15-23-22(24-21)26-11-3-4-12-26/h5-6,15,17H,3-4,7-14H2,1-2H3
InChIKeyBAKKKMCFWDNPAE-UHFFFAOYSA-N
XLogP2.72
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(furan-2-yl)-1-[4-(5-methylsulfonyl-2-morpholin-4-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
CID 95798580
(5-methylfuran-2-yl)-[4-[2-(4-methylpiperidin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]methanone
CID 46954272
2-cyclopentyl-1-[4-[2-(4-methylpiperazin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]ethanone
CID 95798538
[(1R)-cyclohex-3-en-1-yl]-[4-(5-methylsulfonyl-2-piperidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 92603264
[4-(5-methylsulfonyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]-pyrazin-2-ylmethanone
CID 95798541
[4-(5-methylsulfonyl-2-morpholin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(oxolan-3-yl)methanone
CID 46962303
[4-[2-(4-methylpiperidin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]-[(3S)-oxolan-3-yl]methanone
CID 92584278
[(1R)-cyclohex-3-en-1-yl]-[4-(5-methylsulfonyl-2-morpholin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 92603266
1-[3-(5-methylfuran-2-yl)propanoyl]piperidine-3-carboxylic acid
CID 119167644
[(1S)-cyclohex-3-en-1-yl]-[4-[2-(4-methylpiperazin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]methanone
CID 92608707
2-methyl-1-[4-[2-(4-methylpiperazin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 95798529
furan-2-yl-[(3S)-3-(5-methylsulfonyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 95802825

Frequently Asked Questions

What is the IUPAC name of 3-(5-methylfuran-2-yl)-1-[4-(5-methylsulfonyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(5-methylfuran-2-yl)-1-[4-(5-methylsulfonyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one (CID 95798552) is 3-(5-methylfuran-2-yl)-1-[4-(5-methylsulfonyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(5-methylfuran-2-yl)-1-[4-(5-methylsulfonyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(5-methylfuran-2-yl)-1-[4-(5-methylsulfonyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one is Cc1ccc(CCC(=O)N2CCC(c3nc(N4CCCC4)ncc3S(C)(=O)=O)CC2)o1.
What is the InChIKey of 3-(5-methylfuran-2-yl)-1-[4-(5-methylsulfonyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one?
The InChIKey is BAKKKMCFWDNPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4S/c1-16-5-6-18(30-16)7-8-20(27)25-13-9-17(10-14-25)21-19(31(2,28)29)15-23-22(24-21)26-11-3-4-12-26/h5-6,15,17H,3-4,7-14H2,1-2H3.
What are the key properties of 3-(5-methylfuran-2-yl)-1-[4-(5-methylsulfonyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one?
3-(5-methylfuran-2-yl)-1-[4-(5-methylsulfonyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one has a molecular weight of 446.57 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylfuran-2-yl)-1-[4-(5-methylsulfonyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 95798552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).