[4-[2-(4-methylpiperidin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]-[(3S)-oxolan-3-yl]methanone

C21H32N4O4S — CID 92584278

IUPAC[4-[2-(4-methylpiperidin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]-[(3S)-oxolan-3-yl]methanone
SMILESCC1CCN(c2ncc(S(C)(=O)=O)c(C3CCN(C(=O)[C@H]4CCOC4)CC3)n2)CC1
InChIInChI=1S/C21H32N4O4S/c1-15-3-8-25(9-4-15)21-22-13-18(30(2,27)28)19(23-21)16-5-10-24(11-6-16)20(26)17-7-12-29-14-17/h13,15-17H,3-12,14H2,1-2H3/t17-/m0/s1
InChIKeyPYDLDLRJGLPUKN-KRWDZBQOSA-N
MW436.58 g/mol
LogP1.86
Rot. Bonds4

About [4-[2-(4-methylpiperidin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]-[(3S)-oxolan-3-yl]methanone

[4-[2-(4-methylpiperidin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]-[(3S)-oxolan-3-yl]methanone (PubChem CID 92584278) has the molecular formula C21H32N4O4S and a molecular weight of 436.58 g/mol. Its IUPAC name is [4-[2-(4-methylpiperidin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]-[(3S)-oxolan-3-yl]methanone.

Molecular Properties

Compound Name[4-[2-(4-methylpiperidin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]-[(3S)-oxolan-3-yl]methanone
PubChem CID92584278
Molecular FormulaC21H32N4O4S
Molecular Weight436.58 g/mol
Exact Mass436.21
IUPAC Name[4-[2-(4-methylpiperidin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]-[(3S)-oxolan-3-yl]methanone
SMILESCC1CCN(c2ncc(S(C)(=O)=O)c(C3CCN(C(=O)[C@H]4CCOC4)CC3)n2)CC1
InChIInChI=1S/C21H32N4O4S/c1-15-3-8-25(9-4-15)21-22-13-18(30(2,27)28)19(23-21)16-5-10-24(11-6-16)20(26)17-7-12-29-14-17/h13,15-17H,3-12,14H2,1-2H3/t17-/m0/s1
InChIKeyPYDLDLRJGLPUKN-KRWDZBQOSA-N
XLogP1.86
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(5-methylsulfonyl-2-morpholin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(oxolan-3-yl)methanone
CID 46962303
[(1R)-cyclohex-3-en-1-yl]-[4-(5-methylsulfonyl-2-morpholin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 92603266
(5-methylfuran-2-yl)-[4-[2-(4-methylpiperidin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]methanone
CID 46954272
[4-[2-(4-methylpiperidin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 95798605
[(1R)-cyclohex-3-en-1-yl]-[4-(5-methylsulfonyl-2-piperidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 92603264
[(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
[4-(5-methylsulfonyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]-pyrazin-2-ylmethanone
CID 95798541
3-(furan-2-yl)-1-[4-(5-methylsulfonyl-2-morpholin-4-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
CID 95798580
3-(5-methylfuran-2-yl)-1-[4-(5-methylsulfonyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
CID 95798552
2-cyclopentyl-1-[4-[2-(4-methylpiperazin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]ethanone
CID 95798538
[4-[2-[(3R)-3-methylpiperidin-1-yl]-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
CID 95798592

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-methylpiperidin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]-[(3S)-oxolan-3-yl]methanone?
The IUPAC name of [4-[2-(4-methylpiperidin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]-[(3S)-oxolan-3-yl]methanone (CID 92584278) is [4-[2-(4-methylpiperidin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]-[(3S)-oxolan-3-yl]methanone.
What is the SMILES notation for [4-[2-(4-methylpiperidin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]-[(3S)-oxolan-3-yl]methanone?
The canonical SMILES for [4-[2-(4-methylpiperidin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]-[(3S)-oxolan-3-yl]methanone is CC1CCN(c2ncc(S(C)(=O)=O)c(C3CCN(C(=O)[C@H]4CCOC4)CC3)n2)CC1.
What is the InChIKey of [4-[2-(4-methylpiperidin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]-[(3S)-oxolan-3-yl]methanone?
The InChIKey is PYDLDLRJGLPUKN-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H32N4O4S/c1-15-3-8-25(9-4-15)21-22-13-18(30(2,27)28)19(23-21)16-5-10-24(11-6-16)20(26)17-7-12-29-14-17/h13,15-17H,3-12,14H2,1-2H3/t17-/m0/s1.
What are the key properties of [4-[2-(4-methylpiperidin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]-[(3S)-oxolan-3-yl]methanone?
[4-[2-(4-methylpiperidin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]-[(3S)-oxolan-3-yl]methanone has a molecular weight of 436.58 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-methylpiperidin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]-[(3S)-oxolan-3-yl]methanone is sourced from PubChem (CID 92584278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).