N-[2-[4-[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-4-chlorobenzamide

C27H29Cl2N7O3 — CID 22353535

IUPACN-[2-[4-[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-4-chlorobenzamide
SMILESCC(=O)NCCNc1cc(N2CCN(C(=O)CNC(=O)c3ccc(Cl)cc3)CC2)nc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C27H29Cl2N7O3/c1-18(37)30-10-11-31-23-16-24(34-26(33-23)19-2-6-21(28)7-3-19)35-12-14-36(15-13-35)25(38)17-32-27(39)20-4-8-22(29)9-5-20/h2-9,16H,10-15,17H2,1H3,(H,30,37)(H,32,39)(H,31,33,34)
InChIKeyONEYBQBXYSBYNQ-UHFFFAOYSA-N
MW570.48 g/mol
LogP3.08
Rot. Bonds9

About N-[2-[4-[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-4-chlorobenzamide

N-[2-[4-[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-4-chlorobenzamide (PubChem CID 22353535) has the molecular formula C27H29Cl2N7O3 and a molecular weight of 570.48 g/mol. Its IUPAC name is N-[2-[4-[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[2-[4-[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-4-chlorobenzamide
PubChem CID22353535
Molecular FormulaC27H29Cl2N7O3
Molecular Weight570.48 g/mol
Exact Mass569.17
IUPAC NameN-[2-[4-[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-4-chlorobenzamide
SMILESCC(=O)NCCNc1cc(N2CCN(C(=O)CNC(=O)c3ccc(Cl)cc3)CC2)nc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C27H29Cl2N7O3/c1-18(37)30-10-11-31-23-16-24(34-26(33-23)19-2-6-21(28)7-3-19)35-12-14-36(15-13-35)25(38)17-32-27(39)20-4-8-22(29)9-5-20/h2-9,16H,10-15,17H2,1H3,(H,30,37)(H,32,39)(H,31,33,34)
InChIKeyONEYBQBXYSBYNQ-UHFFFAOYSA-N
XLogP3.08
TPSA119.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.48
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(4-methylsulfonylbenzoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide
CID 22378805
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-[[2-(4-chlorophenyl)-6-[4-(cyclohex-3-ene-1-carbonyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide
CID 22379017
N-[2-[[6-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 22353385
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-[[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-(5-chloro-2-hydroxybenzoyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide
CID 22379039
N-[2-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethylamino]-2-oxoethyl]-4-chlorobenzamide
CID 22378999
N-[2-[[2-phenyl-6-[4-(4-phenylbut-3-enoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide
CID 68535268
4-chloro-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 56698960
N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-chlorobenzamide
CID 112991929
4-chloro-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 56700161

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-4-chlorobenzamide?
The IUPAC name of N-[2-[4-[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-4-chlorobenzamide (CID 22353535) is N-[2-[4-[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-4-chlorobenzamide.
What is the SMILES notation for N-[2-[4-[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-4-chlorobenzamide?
The canonical SMILES for N-[2-[4-[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-4-chlorobenzamide is CC(=O)NCCNc1cc(N2CCN(C(=O)CNC(=O)c3ccc(Cl)cc3)CC2)nc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of N-[2-[4-[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-4-chlorobenzamide?
The InChIKey is ONEYBQBXYSBYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N7O3/c1-18(37)30-10-11-31-23-16-24(34-26(33-23)19-2-6-21(28)7-3-19)35-12-14-36(15-13-35)25(38)17-32-27(39)20-4-8-22(29)9-5-20/h2-9,16H,10-15,17H2,1H3,(H,30,37)(H,32,39)(H,31,33,34).
What are the key properties of N-[2-[4-[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-4-chlorobenzamide?
N-[2-[4-[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-4-chlorobenzamide has a molecular weight of 570.48 g/mol, XLogP of 3.08, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-4-chlorobenzamide is sourced from PubChem (CID 22353535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).