2-[4-chloro-6-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-fluorophenyl)acetamide

C24H22Cl2FN5O2S — CID 4297192

IUPAC2-[4-chloro-6-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-fluorophenyl)acetamide
SMILESCC1CN(c2cc(Cl)nc(SCC(=O)Nc3ccccc3F)n2)CCN1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H22Cl2FN5O2S/c1-15-13-31(10-11-32(15)23(34)16-6-8-17(25)9-7-16)21-12-20(26)29-24(30-21)35-14-22(33)28-19-5-3-2-4-18(19)27/h2-9,12,15H,10-11,13-14H2,1H3,(H,28,33)
InChIKeyUBBZGSKFTXAIII-UHFFFAOYSA-N
MW534.44 g/mol
LogP5.00
Rot. Bonds6

About 2-[4-chloro-6-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-fluorophenyl)acetamide

2-[4-chloro-6-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-fluorophenyl)acetamide (PubChem CID 4297192) has the molecular formula C24H22Cl2FN5O2S and a molecular weight of 534.44 g/mol. Its IUPAC name is 2-[4-chloro-6-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-6-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-fluorophenyl)acetamide
PubChem CID4297192
Molecular FormulaC24H22Cl2FN5O2S
Molecular Weight534.44 g/mol
Exact Mass533.09
IUPAC Name2-[4-chloro-6-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-fluorophenyl)acetamide
SMILESCC1CN(c2cc(Cl)nc(SCC(=O)Nc3ccccc3F)n2)CCN1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H22Cl2FN5O2S/c1-15-13-31(10-11-32(15)23(34)16-6-8-17(25)9-7-16)21-12-20(26)29-24(30-21)35-14-22(33)28-19-5-3-2-4-18(19)27/h2-9,12,15H,10-11,13-14H2,1H3,(H,28,33)
InChIKeyUBBZGSKFTXAIII-UHFFFAOYSA-N
XLogP5.00
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.44
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-chloro-6-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide
CID 3348104
2-[4-chloro-6-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3,3-diphenylpropyl)acetamide
CID 3643337
2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 3390586
2-[4-chloro-6-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-propylacetamide
CID 3970028
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
2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
CID 5099978
2-[4-chloro-6-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-ethoxyacetamide
CID 3971991
2-[4-chloro-6-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide
CID 3345604
2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide
CID 3975757
N-(1-benzylpiperidin-4-yl)-2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 3878917
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 4320323
2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
CID 5180475

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[4-chloro-6-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-fluorophenyl)acetamide (CID 4297192) is 2-[4-chloro-6-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-chloro-6-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-chloro-6-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-fluorophenyl)acetamide is CC1CN(c2cc(Cl)nc(SCC(=O)Nc3ccccc3F)n2)CCN1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-chloro-6-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-fluorophenyl)acetamide?
The InChIKey is UBBZGSKFTXAIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2FN5O2S/c1-15-13-31(10-11-32(15)23(34)16-6-8-17(25)9-7-16)21-12-20(26)29-24(30-21)35-14-22(33)28-19-5-3-2-4-18(19)27/h2-9,12,15H,10-11,13-14H2,1H3,(H,28,33).
What are the key properties of 2-[4-chloro-6-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-fluorophenyl)acetamide?
2-[4-chloro-6-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-fluorophenyl)acetamide has a molecular weight of 534.44 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 4297192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).