[(3S)-1-(4,6-dimethylpyrimidin-2-yl)piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

C17H27N5O3S — CID 96558801

IUPAC[(3S)-1-(4,6-dimethylpyrimidin-2-yl)piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCc1cc(C)nc(N2CCC[C@H](C(=O)N3CCN(S(C)(=O)=O)CC3)C2)n1
InChIInChI=1S/C17H27N5O3S/c1-13-11-14(2)19-17(18-13)21-6-4-5-15(12-21)16(23)20-7-9-22(10-8-20)26(3,24)25/h11,15H,4-10,12H2,1-3H3/t15-/m0/s1
InChIKeyZZHJIFXWJNRSAG-HNNXBMFYSA-N
MW381.50 g/mol
LogP0.41
Rot. Bonds3

About [(3S)-1-(4,6-dimethylpyrimidin-2-yl)piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

[(3S)-1-(4,6-dimethylpyrimidin-2-yl)piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 96558801) has the molecular formula C17H27N5O3S and a molecular weight of 381.50 g/mol. Its IUPAC name is [(3S)-1-(4,6-dimethylpyrimidin-2-yl)piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(3S)-1-(4,6-dimethylpyrimidin-2-yl)piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID96558801
Molecular FormulaC17H27N5O3S
Molecular Weight381.50 g/mol
Exact Mass381.18
IUPAC Name[(3S)-1-(4,6-dimethylpyrimidin-2-yl)piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCc1cc(C)nc(N2CCC[C@H](C(=O)N3CCN(S(C)(=O)=O)CC3)C2)n1
InChIInChI=1S/C17H27N5O3S/c1-13-11-14(2)19-17(18-13)21-6-4-5-15(12-21)16(23)20-7-9-22(10-8-20)26(3,24)25/h11,15H,4-10,12H2,1-3H3/t15-/m0/s1
InChIKeyZZHJIFXWJNRSAG-HNNXBMFYSA-N
XLogP0.41
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(4,6-dimethylpyrimidin-2-yl)piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 71701318
(3R)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide
CID 7353330
[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 56764970
6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-3-yl]methanone
CID 171993747
[(3S)-1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 95554392
[(3S)-1-(6-chloropyridazin-3-yl)piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 94178167
1-(4,6-dimethylpyrimidin-2-yl)-N,N-dimethylpiperidine-3-carboxamide
CID 47473849
(4-methylsulfonyl-1,4-diazepan-1-yl)-[(3R)-1-pyridin-2-ylpiperidin-3-yl]methanone
CID 97433997
[4-(4-fluorophenyl)piperazin-1-yl]-[1-(4-methoxy-6-methylpyrimidin-2-yl)piperidin-3-yl]methanone
CID 6487773
cyclopentyl-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50944669
N-(1-adamantyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide
CID 3224246
1-(4-methoxy-6-methylpyrimidin-2-yl)piperidine-3-carboxylic acid
CID 112634329

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(4,6-dimethylpyrimidin-2-yl)piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [(3S)-1-(4,6-dimethylpyrimidin-2-yl)piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 96558801) is [(3S)-1-(4,6-dimethylpyrimidin-2-yl)piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [(3S)-1-(4,6-dimethylpyrimidin-2-yl)piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [(3S)-1-(4,6-dimethylpyrimidin-2-yl)piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is Cc1cc(C)nc(N2CCC[C@H](C(=O)N3CCN(S(C)(=O)=O)CC3)C2)n1.
What is the InChIKey of [(3S)-1-(4,6-dimethylpyrimidin-2-yl)piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is ZZHJIFXWJNRSAG-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H27N5O3S/c1-13-11-14(2)19-17(18-13)21-6-4-5-15(12-21)16(23)20-7-9-22(10-8-20)26(3,24)25/h11,15H,4-10,12H2,1-3H3/t15-/m0/s1.
What are the key properties of [(3S)-1-(4,6-dimethylpyrimidin-2-yl)piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
[(3S)-1-(4,6-dimethylpyrimidin-2-yl)piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 381.50 g/mol, XLogP of 0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(4,6-dimethylpyrimidin-2-yl)piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 96558801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).