2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone

C29H32ClFN6O2S — CID 42662765

IUPAC2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
SMILESCc1ccc(C(=O)N2CCN(c3cc(Cl)nc(SCC(=O)N4CCN(c5ccccc5F)CC4)n3)CC2C)cc1
InChIInChI=1S/C29H32ClFN6O2S/c1-20-7-9-22(10-8-20)28(39)37-16-15-36(18-21(37)2)26-17-25(30)32-29(33-26)40-19-27(38)35-13-11-34(12-14-35)24-6-4-3-5-23(24)31/h3-10,17,21H,11-16,18-19H2,1-2H3
InChIKeyRBUPCMOHIRXGCN-UHFFFAOYSA-N
MW583.13 g/mol
LogP4.37
Rot. Bonds6

About 2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone

2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 42662765) has the molecular formula C29H32ClFN6O2S and a molecular weight of 583.13 g/mol. Its IUPAC name is 2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID42662765
Molecular FormulaC29H32ClFN6O2S
Molecular Weight583.13 g/mol
Exact Mass582.20
IUPAC Name2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
SMILESCc1ccc(C(=O)N2CCN(c3cc(Cl)nc(SCC(=O)N4CCN(c5ccccc5F)CC4)n3)CC2C)cc1
InChIInChI=1S/C29H32ClFN6O2S/c1-20-7-9-22(10-8-20)28(39)37-16-15-36(18-21(37)2)26-17-25(30)32-29(33-26)40-19-27(38)35-13-11-34(12-14-35)24-6-4-3-5-23(24)31/h3-10,17,21H,11-16,18-19H2,1-2H3
InChIKeyRBUPCMOHIRXGCN-UHFFFAOYSA-N
XLogP4.37
TPSA72.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.13
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 4010240
1-(4-benzhydrylpiperazin-1-yl)-2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylethanone
CID 42662762
1-[4-[6-chloro-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one
CID 4603662
2-[4-chloro-6-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-fluorophenyl)acetamide
CID 4297192
2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-ethoxyacetamide
CID 42662773
[4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 5131755
1-(4-benzylpiperidin-1-yl)-2-[4-chloro-6-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylethanone
CID 4242474
2-[4-chloro-6-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 4242458
2-[4-chloro-6-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 4596360
1-(4-benzylpiperidin-1-yl)-2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylethanone
CID 3267684
N-butyl-4-[6-chloro-2-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
CID 42662853
2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 3662961

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone (CID 42662765) is 2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone is Cc1ccc(C(=O)N2CCN(c3cc(Cl)nc(SCC(=O)N4CCN(c5ccccc5F)CC4)n3)CC2C)cc1.
What is the InChIKey of 2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is RBUPCMOHIRXGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN6O2S/c1-20-7-9-22(10-8-20)28(39)37-16-15-36(18-21(37)2)26-17-25(30)32-29(33-26)40-19-27(38)35-13-11-34(12-14-35)24-6-4-3-5-23(24)31/h3-10,17,21H,11-16,18-19H2,1-2H3.
What are the key properties of 2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 583.13 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 42662765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).