1-[4-[3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone

C30H35FN6O2S — CID 46147006

IUPAC1-[4-[3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cccc(CSc3nc(C)c(C)c(N4CCN(c5ccccc5F)CC4)n3)c2)CC1
InChIInChI=1S/C30H35FN6O2S/c1-21-22(2)32-30(33-28(21)36-15-13-35(14-16-36)27-10-5-4-9-26(27)31)40-20-24-7-6-8-25(19-24)29(39)37-17-11-34(12-18-37)23(3)38/h4-10,19H,11-18,20H2,1-3H3
InChIKeyRSTHXEJYKCRGQK-UHFFFAOYSA-N
MW562.72 g/mol
LogP4.16
Rot. Bonds6

About 1-[4-[3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone

1-[4-[3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone (PubChem CID 46147006) has the molecular formula C30H35FN6O2S and a molecular weight of 562.72 g/mol. Its IUPAC name is 1-[4-[3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
PubChem CID46147006
Molecular FormulaC30H35FN6O2S
Molecular Weight562.72 g/mol
Exact Mass562.25
IUPAC Name1-[4-[3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cccc(CSc3nc(C)c(C)c(N4CCN(c5ccccc5F)CC4)n3)c2)CC1
InChIInChI=1S/C30H35FN6O2S/c1-21-22(2)32-30(33-28(21)36-15-13-35(14-16-36)27-10-5-4-9-26(27)31)40-20-24-7-6-8-25(19-24)29(39)37-17-11-34(12-18-37)23(3)38/h4-10,19H,11-18,20H2,1-3H3
InChIKeyRSTHXEJYKCRGQK-UHFFFAOYSA-N
XLogP4.16
TPSA72.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.72
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzyl-4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide
CID 46147046
4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-(1-phenylethyl)benzamide
CID 42831441
3-[[4,5-dimethyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide
CID 42831033
[4-(2-fluorophenyl)piperazin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone
CID 34229440
3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
CID 42824905
1-[4-[3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
CID 42754247
[3-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42660398
3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-propan-2-ylbenzamide
CID 5136889
[3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 4014119
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4,5-dimethyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzamide
CID 83285919
3-[[4,5-dimethyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
CID 42831433
N-benzhydryl-3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 42765055

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone (CID 46147006) is 1-[4-[3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2cccc(CSc3nc(C)c(C)c(N4CCN(c5ccccc5F)CC4)n3)c2)CC1.
What is the InChIKey of 1-[4-[3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone?
The InChIKey is RSTHXEJYKCRGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN6O2S/c1-21-22(2)32-30(33-28(21)36-15-13-35(14-16-36)27-10-5-4-9-26(27)31)40-20-24-7-6-8-25(19-24)29(39)37-17-11-34(12-18-37)23(3)38/h4-10,19H,11-18,20H2,1-3H3.
What are the key properties of 1-[4-[3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone?
1-[4-[3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone has a molecular weight of 562.72 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 46147006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).