N-[2-[[2-(4-chlorophenyl)-6-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide

C26H29ClN6O4S — CID 22378805

IUPACN-[2-[[2-(4-chlorophenyl)-6-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1cc(N2CCN(C(=O)c3ccc(S(C)(=O)=O)cc3)CC2)nc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C26H29ClN6O4S/c1-18(34)28-11-12-29-23-17-24(31-25(30-23)19-3-7-21(27)8-4-19)32-13-15-33(16-14-32)26(35)20-5-9-22(10-6-20)38(2,36)37/h3-10,17H,11-16H2,1-2H3,(H,28,34)(H,29,30,31)
InChIKeyHJCZMJRTXYDLSM-UHFFFAOYSA-N
MW557.08 g/mol
LogP2.71
Rot. Bonds8

About N-[2-[[2-(4-chlorophenyl)-6-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide

N-[2-[[2-(4-chlorophenyl)-6-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 22378805) has the molecular formula C26H29ClN6O4S and a molecular weight of 557.08 g/mol. Its IUPAC name is N-[2-[[2-(4-chlorophenyl)-6-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[2-(4-chlorophenyl)-6-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide
PubChem CID22378805
Molecular FormulaC26H29ClN6O4S
Molecular Weight557.08 g/mol
Exact Mass556.17
IUPAC NameN-[2-[[2-(4-chlorophenyl)-6-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1cc(N2CCN(C(=O)c3ccc(S(C)(=O)=O)cc3)CC2)nc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C26H29ClN6O4S/c1-18(34)28-11-12-29-23-17-24(31-25(30-23)19-3-7-21(27)8-4-19)32-13-15-33(16-14-32)26(35)20-5-9-22(10-6-20)38(2,36)37/h3-10,17H,11-16H2,1-2H3,(H,28,34)(H,29,30,31)
InChIKeyHJCZMJRTXYDLSM-UHFFFAOYSA-N
XLogP2.71
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.08
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[2-(4-chlorophenyl)-6-[4-(2,3,5,6-tetrafluoro-4-methylbenzoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide
CID 22379005
N-[2-[4-[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-4-chlorobenzamide
CID 22353535
N-[2-[[6-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 22353385
N-[2-[[6-[4-(5-chloro-2-hydroxybenzoyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide
CID 22379039
N-[2-[[2-(4-chlorophenyl)-6-[4-(cyclohex-3-ene-1-carbonyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide
CID 22379017
N-[2-[[2-(4-chlorophenyl)-6-[4-(3-pyridin-2-ylprop-2-enoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide
CID 68534372
N-[2-[[6-[4-(5-nitrothiophene-3-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide
CID 22353338
N-[2-[[2-(4-chlorophenyl)-6-[4-[3-(3-cyanophenyl)prop-2-enoyl]piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide
CID 68538547
N-[2-[[6-[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide
CID 22378880
N-[2-[[6-[4-(2-hydroxy-3-methylbenzoyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide
CID 22378739
N-[2-[[6-[4-(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide
CID 68536962
N-[2-[[2-phenyl-6-[4-(4-phenylbut-3-enoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide
CID 68535268

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(4-chlorophenyl)-6-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[2-(4-chlorophenyl)-6-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide (CID 22378805) is N-[2-[[2-(4-chlorophenyl)-6-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[2-(4-chlorophenyl)-6-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[2-(4-chlorophenyl)-6-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide is CC(=O)NCCNc1cc(N2CCN(C(=O)c3ccc(S(C)(=O)=O)cc3)CC2)nc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of N-[2-[[2-(4-chlorophenyl)-6-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide?
The InChIKey is HJCZMJRTXYDLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O4S/c1-18(34)28-11-12-29-23-17-24(31-25(30-23)19-3-7-21(27)8-4-19)32-13-15-33(16-14-32)26(35)20-5-9-22(10-6-20)38(2,36)37/h3-10,17H,11-16H2,1-2H3,(H,28,34)(H,29,30,31).
What are the key properties of N-[2-[[2-(4-chlorophenyl)-6-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide?
N-[2-[[2-(4-chlorophenyl)-6-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 557.08 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(4-chlorophenyl)-6-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 22378805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).