[4-[2-[(3R)-3-methylpiperidin-1-yl]-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone

C21H30N6O3S — CID 95798592

IUPAC[4-[2-[(3R)-3-methylpiperidin-1-yl]-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
SMILESCc1[nH]ncc1C(=O)N1CCC(c2nc(N3CCC[C@@H](C)C3)ncc2S(C)(=O)=O)CC1
InChIInChI=1S/C21H30N6O3S/c1-14-5-4-8-27(13-14)21-22-12-18(31(3,29)30)19(24-21)16-6-9-26(10-7-16)20(28)17-11-23-25-15(17)2/h11-12,14,16H,4-10,13H2,1-3H3,(H,23,25)/t14-/m1/s1
InChIKeyKEKRANOJGMOZQD-CQSZACIVSA-N
MW446.58 g/mol
LogP2.17
Rot. Bonds4

About [4-[2-[(3R)-3-methylpiperidin-1-yl]-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone

[4-[2-[(3R)-3-methylpiperidin-1-yl]-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone (PubChem CID 95798592) has the molecular formula C21H30N6O3S and a molecular weight of 446.58 g/mol. Its IUPAC name is [4-[2-[(3R)-3-methylpiperidin-1-yl]-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone.

Molecular Properties

Compound Name[4-[2-[(3R)-3-methylpiperidin-1-yl]-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
PubChem CID95798592
Molecular FormulaC21H30N6O3S
Molecular Weight446.58 g/mol
Exact Mass446.21
IUPAC Name[4-[2-[(3R)-3-methylpiperidin-1-yl]-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
SMILESCc1[nH]ncc1C(=O)N1CCC(c2nc(N3CCC[C@@H](C)C3)ncc2S(C)(=O)=O)CC1
InChIInChI=1S/C21H30N6O3S/c1-14-5-4-8-27(13-14)21-22-12-18(31(3,29)30)19(24-21)16-6-9-26(10-7-16)20(28)17-11-23-25-15(17)2/h11-12,14,16H,4-10,13H2,1-3H3,(H,23,25)/t14-/m1/s1
InChIKeyKEKRANOJGMOZQD-CQSZACIVSA-N
XLogP2.17
TPSA112.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-[2-[(3R)-3-methylpiperidin-1-yl]-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone 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]-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
(2,4-dimethylpyrimidin-5-yl)-[(3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 125000279
[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
2-cyclopentyl-1-[4-[2-(4-methylpiperazin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]ethanone
CID 95798538
(5-methyl-1H-pyrazol-4-yl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 62065172
1-(5-methyl-1H-pyrazole-4-carbonyl)piperidine-3,4-dicarboxylic acid
CID 115918216
3-(5-methylfuran-2-yl)-1-[4-(5-methylsulfonyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
CID 95798552
[4-(5-methylsulfonyl-2-morpholin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(oxolan-3-yl)methanone
CID 46962303

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(3R)-3-methylpiperidin-1-yl]-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone?
The IUPAC name of [4-[2-[(3R)-3-methylpiperidin-1-yl]-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone (CID 95798592) is [4-[2-[(3R)-3-methylpiperidin-1-yl]-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone.
What is the SMILES notation for [4-[2-[(3R)-3-methylpiperidin-1-yl]-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone?
The canonical SMILES for [4-[2-[(3R)-3-methylpiperidin-1-yl]-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone is Cc1[nH]ncc1C(=O)N1CCC(c2nc(N3CCC[C@@H](C)C3)ncc2S(C)(=O)=O)CC1.
What is the InChIKey of [4-[2-[(3R)-3-methylpiperidin-1-yl]-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone?
The InChIKey is KEKRANOJGMOZQD-CQSZACIVSA-N. The full InChI is InChI=1S/C21H30N6O3S/c1-14-5-4-8-27(13-14)21-22-12-18(31(3,29)30)19(24-21)16-6-9-26(10-7-16)20(28)17-11-23-25-15(17)2/h11-12,14,16H,4-10,13H2,1-3H3,(H,23,25)/t14-/m1/s1.
What are the key properties of [4-[2-[(3R)-3-methylpiperidin-1-yl]-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone?
[4-[2-[(3R)-3-methylpiperidin-1-yl]-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone has a molecular weight of 446.58 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(3R)-3-methylpiperidin-1-yl]-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone is sourced from PubChem (CID 95798592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).