1-[4-[4-[[4-(4-hexylsulfanylphenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone

C29H35N5O2S — CID 58721811

IUPAC1-[4-[4-[[4-(4-hexylsulfanylphenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
SMILESCCCCCCSc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCN(C(C)=O)CC4)cc3)n2)cc1
InChIInChI=1S/C29H35N5O2S/c1-3-4-5-6-21-37-26-13-9-23(10-14-26)27-15-16-30-29(32-27)31-25-11-7-24(8-12-25)28(36)34-19-17-33(18-20-34)22(2)35/h7-16H,3-6,17-21H2,1-2H3,(H,30,31,32)
InChIKeyGFOXWKLRAMLZKU-UHFFFAOYSA-N
MW517.70 g/mol
LogP5.86
Rot. Bonds10

About 1-[4-[4-[[4-(4-hexylsulfanylphenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone

1-[4-[4-[[4-(4-hexylsulfanylphenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone (PubChem CID 58721811) has the molecular formula C29H35N5O2S and a molecular weight of 517.70 g/mol. Its IUPAC name is 1-[4-[4-[[4-(4-hexylsulfanylphenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[4-(4-hexylsulfanylphenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
PubChem CID58721811
Molecular FormulaC29H35N5O2S
Molecular Weight517.70 g/mol
Exact Mass517.25
IUPAC Name1-[4-[4-[[4-(4-hexylsulfanylphenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
SMILESCCCCCCSc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCN(C(C)=O)CC4)cc3)n2)cc1
InChIInChI=1S/C29H35N5O2S/c1-3-4-5-6-21-37-26-13-9-23(10-14-26)27-15-16-30-29(32-27)31-25-11-7-24(8-12-25)28(36)34-19-17-33(18-20-34)22(2)35/h7-16H,3-6,17-21H2,1-2H3,(H,30,31,32)
InChIKeyGFOXWKLRAMLZKU-UHFFFAOYSA-N
XLogP5.86
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.70
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxamide
CID 142893279
4-[[4-(4-butylsulfanylphenyl)pyrimidin-2-yl]amino]benzamide
CID 142145636
1-[4-[4-[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
CID 58716721
[4-[[4-[4-(2-hydroxyethylsulfanyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone;hydrochloride
CID 162315808
[4-[[4-[4-(3-amino-3-hydroxybutyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone
CID 142145504
2-butoxy-1-[4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
CID 142946198
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(3-methoxypropyl)piperazin-1-yl]methanone
CID 58716855
[4-[[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]sulfamoyl]phenyl]-oxoazanium;ethane
CID 142946383
4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 58716573
[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 58599465
N-[4-[2-[3-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]acetamide
CID 24877098
N'-ethyl-4-[2-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]benzohydrazide
CID 178034949

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-(4-hexylsulfanylphenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[4-(4-hexylsulfanylphenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone (CID 58721811) is 1-[4-[4-[[4-(4-hexylsulfanylphenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[4-(4-hexylsulfanylphenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[4-(4-hexylsulfanylphenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone is CCCCCCSc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCN(C(C)=O)CC4)cc3)n2)cc1.
What is the InChIKey of 1-[4-[4-[[4-(4-hexylsulfanylphenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone?
The InChIKey is GFOXWKLRAMLZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O2S/c1-3-4-5-6-21-37-26-13-9-23(10-14-26)27-15-16-30-29(32-27)31-25-11-7-24(8-12-25)28(36)34-19-17-33(18-20-34)22(2)35/h7-16H,3-6,17-21H2,1-2H3,(H,30,31,32).
What are the key properties of 1-[4-[4-[[4-(4-hexylsulfanylphenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone?
1-[4-[4-[[4-(4-hexylsulfanylphenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone has a molecular weight of 517.70 g/mol, XLogP of 5.86, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[4-(4-hexylsulfanylphenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 58721811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).