4-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]pyrimidine

C29H36FN5O4S — CID 46207004

IUPAC4-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]pyrimidine
SMILESCOc1cc(C)c(S(=O)(=O)N2CCCCC2COc2nccc(N3CCN(c4ccc(F)cc4)CC3)n2)c(C)c1
InChIInChI=1S/C29H36FN5O4S/c1-21-18-26(38-3)19-22(2)28(21)40(36,37)35-13-5-4-6-25(35)20-39-29-31-12-11-27(32-29)34-16-14-33(15-17-34)24-9-7-23(30)8-10-24/h7-12,18-19,25H,4-6,13-17,20H2,1-3H3
InChIKeyFCXZCMVELWPFHX-UHFFFAOYSA-N
MW569.70 g/mol
LogP4.19
Rot. Bonds8

About 4-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]pyrimidine

4-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]pyrimidine (PubChem CID 46207004) has the molecular formula C29H36FN5O4S and a molecular weight of 569.70 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]pyrimidine.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]pyrimidine
PubChem CID46207004
Molecular FormulaC29H36FN5O4S
Molecular Weight569.70 g/mol
Exact Mass569.25
IUPAC Name4-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]pyrimidine
SMILESCOc1cc(C)c(S(=O)(=O)N2CCCCC2COc2nccc(N3CCN(c4ccc(F)cc4)CC3)n2)c(C)c1
InChIInChI=1S/C29H36FN5O4S/c1-21-18-26(38-3)19-22(2)28(21)40(36,37)35-13-5-4-6-25(35)20-39-29-31-12-11-27(32-29)34-16-14-33(15-17-34)24-9-7-23(30)8-10-24/h7-12,18-19,25H,4-6,13-17,20H2,1-3H3
InChIKeyFCXZCMVELWPFHX-UHFFFAOYSA-N
XLogP4.19
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.70
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimidine
CID 46207218
4-methoxy-N,2,6-trimethyl-N-[2-[4-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-2-yl]oxyethyl]benzenesulfonamide
CID 46207164
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid;2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetyl chloride
CID 160925171
3-[2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2H-azet-2-yl]oxy]pyrimidin-4-yl]-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane
CID 71268328
1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2-methylpyrrolidine
CID 110728257
1,4-bis[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]butan-1-one
CID 68644209
[4-(4-fluorophenyl)piperazin-1-yl]-[(2R)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 30128027
butyl 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetate
CID 90986622
2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]pyridine
CID 110871730
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]ethanone
CID 67279829
[1-(2,4,6-trimethoxyphenyl)sulfonylpiperidin-2-yl]methanamine
CID 120874755
3-[(2R)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]sulfonyl-5-methylpyridin-2-amine
CID 164640825

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]pyrimidine?
The IUPAC name of 4-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]pyrimidine (CID 46207004) is 4-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]pyrimidine.
What is the SMILES notation for 4-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]pyrimidine?
The canonical SMILES for 4-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]pyrimidine is COc1cc(C)c(S(=O)(=O)N2CCCCC2COc2nccc(N3CCN(c4ccc(F)cc4)CC3)n2)c(C)c1.
What is the InChIKey of 4-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]pyrimidine?
The InChIKey is FCXZCMVELWPFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN5O4S/c1-21-18-26(38-3)19-22(2)28(21)40(36,37)35-13-5-4-6-25(35)20-39-29-31-12-11-27(32-29)34-16-14-33(15-17-34)24-9-7-23(30)8-10-24/h7-12,18-19,25H,4-6,13-17,20H2,1-3H3.
What are the key properties of 4-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]pyrimidine?
4-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]pyrimidine has a molecular weight of 569.70 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]pyrimidine is sourced from PubChem (CID 46207004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).