[4-[2-(4-methylpiperidin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]-pyrazin-2-ylmethanone

C21H28N6O3S — CID 95798605

IUPAC[4-[2-(4-methylpiperidin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]-pyrazin-2-ylmethanone
SMILESCC1CCN(c2ncc(S(C)(=O)=O)c(C3CCN(C(=O)c4cnccn4)CC3)n2)CC1
InChIInChI=1S/C21H28N6O3S/c1-15-3-9-27(10-4-15)21-24-14-18(31(2,29)30)19(25-21)16-5-11-26(12-6-16)20(28)17-13-22-7-8-23-17/h7-8,13-16H,3-6,9-12H2,1-2H3
InChIKeyNWELSNFSGWBVJL-UHFFFAOYSA-N
MW444.56 g/mol
LogP1.93
Rot. Bonds4

About [4-[2-(4-methylpiperidin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]-pyrazin-2-ylmethanone

[4-[2-(4-methylpiperidin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]-pyrazin-2-ylmethanone (PubChem CID 95798605) has the molecular formula C21H28N6O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is [4-[2-(4-methylpiperidin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name[4-[2-(4-methylpiperidin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]-pyrazin-2-ylmethanone
PubChem CID95798605
Molecular FormulaC21H28N6O3S
Molecular Weight444.56 g/mol
Exact Mass444.19
IUPAC Name[4-[2-(4-methylpiperidin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]-pyrazin-2-ylmethanone
SMILESCC1CCN(c2ncc(S(C)(=O)=O)c(C3CCN(C(=O)c4cnccn4)CC3)n2)CC1
InChIInChI=1S/C21H28N6O3S/c1-15-3-9-27(10-4-15)21-24-14-18(31(2,29)30)19(25-21)16-5-11-26(12-6-16)20(28)17-13-22-7-8-23-17/h7-8,13-16H,3-6,9-12H2,1-2H3
InChIKeyNWELSNFSGWBVJL-UHFFFAOYSA-N
XLogP1.93
TPSA109.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [4-[2-(4-methylpiperidin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]-pyrazin-2-ylmethanone with MolForge

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Launch Full Analysis

Related Compounds

[4-(5-methylsulfonyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]-pyrazin-2-ylmethanone
CID 95798541
(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]-[(3S)-oxolan-3-yl]methanone
CID 92584278
2-methyl-1-[4-[2-(4-methylpiperazin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 95798529
[4-[2-[(3R)-3-methylpiperidin-1-yl]-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
CID 95798592
[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-piperidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 92603264
2-cyclopentyl-1-[4-[2-(4-methylpiperazin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]ethanone
CID 95798538
[(1S)-cyclohex-3-en-1-yl]-[4-[2-(4-methylpiperazin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]methanone
CID 92608707
(4-methylpiperidin-1-yl)-[(3R)-1-(pyrazine-2-carbonyl)piperidin-3-yl]methanone
CID 816652
[(1R)-cyclohex-3-en-1-yl]-[4-(5-methylsulfonyl-2-morpholin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 92603266
N-[2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]pyrazine-2-carboxamide
CID 122299597

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-methylpiperidin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]-pyrazin-2-ylmethanone?
The IUPAC name of [4-[2-(4-methylpiperidin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]-pyrazin-2-ylmethanone (CID 95798605) is [4-[2-(4-methylpiperidin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]-pyrazin-2-ylmethanone.
What is the SMILES notation for [4-[2-(4-methylpiperidin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]-pyrazin-2-ylmethanone?
The canonical SMILES for [4-[2-(4-methylpiperidin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]-pyrazin-2-ylmethanone is CC1CCN(c2ncc(S(C)(=O)=O)c(C3CCN(C(=O)c4cnccn4)CC3)n2)CC1.
What is the InChIKey of [4-[2-(4-methylpiperidin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]-pyrazin-2-ylmethanone?
The InChIKey is NWELSNFSGWBVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3S/c1-15-3-9-27(10-4-15)21-24-14-18(31(2,29)30)19(25-21)16-5-11-26(12-6-16)20(28)17-13-22-7-8-23-17/h7-8,13-16H,3-6,9-12H2,1-2H3.
What are the key properties of [4-[2-(4-methylpiperidin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]-pyrazin-2-ylmethanone?
[4-[2-(4-methylpiperidin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]-pyrazin-2-ylmethanone has a molecular weight of 444.56 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 8 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]-pyrazin-2-ylmethanone is sourced from PubChem (CID 95798605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).