[4-methyl-2-[1-(1H-pyrazol-4-ylsulfonyl)piperidin-4-yl]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone

C18H24N6O3S — CID 95806769

IUPAC[4-methyl-2-[1-(1H-pyrazol-4-ylsulfonyl)piperidin-4-yl]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
SMILESCc1nc(C2CCN(S(=O)(=O)c3cn[nH]c3)CC2)ncc1C(=O)N1CCCC1
InChIInChI=1S/C18H24N6O3S/c1-13-16(18(25)23-6-2-3-7-23)12-19-17(22-13)14-4-8-24(9-5-14)28(26,27)15-10-20-21-11-15/h10-12,14H,2-9H2,1H3,(H,20,21)
InChIKeyOWSRCVSYKHKOLW-UHFFFAOYSA-N
MW404.50 g/mol
LogP1.31
Rot. Bonds4

About [4-methyl-2-[1-(1H-pyrazol-4-ylsulfonyl)piperidin-4-yl]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone

[4-methyl-2-[1-(1H-pyrazol-4-ylsulfonyl)piperidin-4-yl]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone (PubChem CID 95806769) has the molecular formula C18H24N6O3S and a molecular weight of 404.50 g/mol. Its IUPAC name is [4-methyl-2-[1-(1H-pyrazol-4-ylsulfonyl)piperidin-4-yl]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-methyl-2-[1-(1H-pyrazol-4-ylsulfonyl)piperidin-4-yl]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
PubChem CID95806769
Molecular FormulaC18H24N6O3S
Molecular Weight404.50 g/mol
Exact Mass404.16
IUPAC Name[4-methyl-2-[1-(1H-pyrazol-4-ylsulfonyl)piperidin-4-yl]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
SMILESCc1nc(C2CCN(S(=O)(=O)c3cn[nH]c3)CC2)ncc1C(=O)N1CCCC1
InChIInChI=1S/C18H24N6O3S/c1-13-16(18(25)23-6-2-3-7-23)12-19-17(22-13)14-4-8-24(9-5-14)28(26,27)15-10-20-21-11-15/h10-12,14H,2-9H2,1H3,(H,20,21)
InChIKeyOWSRCVSYKHKOLW-UHFFFAOYSA-N
XLogP1.31
TPSA112.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone
CID 110248076
[2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone
CID 110084764
[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-(2-cyclopropyl-4-methylpyrimidin-5-yl)methanone
CID 56878787
ethyl 1-(1H-pyrazol-4-ylsulfonyl)piperidine-4-carboxylate
CID 54934456
1-(1H-pyrazol-4-ylsulfonyl)azepane
CID 60911155
2-methoxy-1-[3-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 110248077
[3-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 110248102
[4-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-2-methylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 92637769
(2-cyclopropyl-4-methylpyrimidin-5-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 74235155
4-(chloromethyl)-1-(1H-pyrazol-4-ylsulfonyl)piperidine
CID 63400920
cyclobutyl-[(3S)-3-[4-methyl-5-(morpholine-4-carbonyl)pyrimidin-2-yl]piperidin-1-yl]methanone
CID 92640304
cyclobutyl-[(3R)-3-[4-methyl-5-(morpholine-4-carbonyl)pyrimidin-2-yl]piperidin-1-yl]methanone
CID 92640303

Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-[1-(1H-pyrazol-4-ylsulfonyl)piperidin-4-yl]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-methyl-2-[1-(1H-pyrazol-4-ylsulfonyl)piperidin-4-yl]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone (CID 95806769) is [4-methyl-2-[1-(1H-pyrazol-4-ylsulfonyl)piperidin-4-yl]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-methyl-2-[1-(1H-pyrazol-4-ylsulfonyl)piperidin-4-yl]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-methyl-2-[1-(1H-pyrazol-4-ylsulfonyl)piperidin-4-yl]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone is Cc1nc(C2CCN(S(=O)(=O)c3cn[nH]c3)CC2)ncc1C(=O)N1CCCC1.
What is the InChIKey of [4-methyl-2-[1-(1H-pyrazol-4-ylsulfonyl)piperidin-4-yl]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is OWSRCVSYKHKOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O3S/c1-13-16(18(25)23-6-2-3-7-23)12-19-17(22-13)14-4-8-24(9-5-14)28(26,27)15-10-20-21-11-15/h10-12,14H,2-9H2,1H3,(H,20,21).
What are the key properties of [4-methyl-2-[1-(1H-pyrazol-4-ylsulfonyl)piperidin-4-yl]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone?
[4-methyl-2-[1-(1H-pyrazol-4-ylsulfonyl)piperidin-4-yl]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 404.50 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-[1-(1H-pyrazol-4-ylsulfonyl)piperidin-4-yl]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 95806769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).