[2-[(2R)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-2-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone

C21H30N6O3S — CID 92639965

IUPAC[2-[(2R)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-2-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone
SMILESCc1nc([C@H]2CCCCN2S(=O)(=O)c2cnn(C)c2C)ncc1C(=O)N1CCCCC1
InChIInChI=1S/C21H30N6O3S/c1-15-17(21(28)26-10-6-4-7-11-26)13-22-20(24-15)18-9-5-8-12-27(18)31(29,30)19-14-23-25(3)16(19)2/h13-14,18H,4-12H2,1-3H3/t18-/m1/s1
InChIKeyIZJMYGAPWDAINZ-GOSISDBHSA-N
MW446.58 g/mol
LogP2.37
Rot. Bonds4

About [2-[(2R)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-2-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone

[2-[(2R)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-2-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone (PubChem CID 92639965) has the molecular formula C21H30N6O3S and a molecular weight of 446.58 g/mol. Its IUPAC name is [2-[(2R)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-2-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[2-[(2R)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-2-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone
PubChem CID92639965
Molecular FormulaC21H30N6O3S
Molecular Weight446.58 g/mol
Exact Mass446.21
IUPAC Name[2-[(2R)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-2-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone
SMILESCc1nc([C@H]2CCCCN2S(=O)(=O)c2cnn(C)c2C)ncc1C(=O)N1CCCCC1
InChIInChI=1S/C21H30N6O3S/c1-15-17(21(28)26-10-6-4-7-11-26)13-22-20(24-15)18-9-5-8-12-27(18)31(29,30)19-14-23-25(3)16(19)2/h13-14,18H,4-12H2,1-3H3/t18-/m1/s1
InChIKeyIZJMYGAPWDAINZ-GOSISDBHSA-N
XLogP2.37
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 110248963
[2-[1-(3-methoxyphenyl)sulfonylpyrrolidin-2-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone
CID 110084545
2-methoxy-1-[2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 110247862
N,N-diethyl-4-methyl-2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-2-yl]pyrimidine-5-carboxamide
CID 110247837
3-(4-fluorophenyl)-1-[2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]piperidin-1-yl]propan-1-one
CID 110247872
[4-methyl-2-[(2R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-2-yl]pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 92636015
[2-amino-6-(1,5-dimethylpyrazol-4-yl)sulfonyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-pyrrolidin-1-ylmethanone
CID 110085394
2-[(2R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide
CID 92637124
[2-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone
CID 110248076
[4-methyl-2-[1-(1H-pyrazol-4-ylsulfonyl)piperidin-4-yl]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 95806769
cyclopentyl-[4-(1,5-dimethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 135112462
(5-fluoro-1H-indol-2-yl)-[(2S)-2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]piperidin-1-yl]methanone
CID 92639956

Frequently Asked Questions

What is the IUPAC name of [2-[(2R)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-2-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone?
The IUPAC name of [2-[(2R)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-2-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone (CID 92639965) is [2-[(2R)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-2-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [2-[(2R)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-2-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [2-[(2R)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-2-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone is Cc1nc([C@H]2CCCCN2S(=O)(=O)c2cnn(C)c2C)ncc1C(=O)N1CCCCC1.
What is the InChIKey of [2-[(2R)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-2-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone?
The InChIKey is IZJMYGAPWDAINZ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H30N6O3S/c1-15-17(21(28)26-10-6-4-7-11-26)13-22-20(24-15)18-9-5-8-12-27(18)31(29,30)19-14-23-25(3)16(19)2/h13-14,18H,4-12H2,1-3H3/t18-/m1/s1.
What are the key properties of [2-[(2R)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-2-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone?
[2-[(2R)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-2-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone has a molecular weight of 446.58 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-2-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 92639965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).