N-[2-[[2-(4-chlorophenyl)-6-[4-(3-pyridin-2-ylprop-2-enoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide

C26H28ClN7O2 — CID 68534372

IUPACN-[2-[[2-(4-chlorophenyl)-6-[4-(3-pyridin-2-ylprop-2-enoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1cc(N2CCN(C(=O)C=Cc3ccccn3)CC2)nc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C26H28ClN7O2/c1-19(35)28-12-13-30-23-18-24(32-26(31-23)20-5-7-21(27)8-6-20)33-14-16-34(17-15-33)25(36)10-9-22-4-2-3-11-29-22/h2-11,18H,12-17H2,1H3,(H,28,35)(H,30,31,32)
InChIKeyZAMNDNUJOLMAAB-UHFFFAOYSA-N
MW506.01 g/mol
LogP3.10
Rot. Bonds8

About N-[2-[[2-(4-chlorophenyl)-6-[4-(3-pyridin-2-ylprop-2-enoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide

N-[2-[[2-(4-chlorophenyl)-6-[4-(3-pyridin-2-ylprop-2-enoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 68534372) has the molecular formula C26H28ClN7O2 and a molecular weight of 506.01 g/mol. Its IUPAC name is N-[2-[[2-(4-chlorophenyl)-6-[4-(3-pyridin-2-ylprop-2-enoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[2-(4-chlorophenyl)-6-[4-(3-pyridin-2-ylprop-2-enoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide
PubChem CID68534372
Molecular FormulaC26H28ClN7O2
Molecular Weight506.01 g/mol
Exact Mass505.20
IUPAC NameN-[2-[[2-(4-chlorophenyl)-6-[4-(3-pyridin-2-ylprop-2-enoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1cc(N2CCN(C(=O)C=Cc3ccccn3)CC2)nc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C26H28ClN7O2/c1-19(35)28-12-13-30-23-18-24(32-26(31-23)20-5-7-21(27)8-6-20)33-14-16-34(17-15-33)25(36)10-9-22-4-2-3-11-29-22/h2-11,18H,12-17H2,1H3,(H,28,35)(H,30,31,32)
InChIKeyZAMNDNUJOLMAAB-UHFFFAOYSA-N
XLogP3.10
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.01
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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-[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-[(E)-3-(1H-indol-3-yl)prop-2-enoyl]piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide
CID 22353421
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-[[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-(4-methylsulfonylbenzoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide
CID 22378805
(E)-N-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethyl]-3-pyridin-2-ylprop-2-enamide
CID 22379022
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-phenyl-6-[4-(4-phenylbut-3-enoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide
CID 68535268
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-[[6-[4-(2-hydroxy-3-methylbenzoyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide
CID 22378739

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(4-chlorophenyl)-6-[4-(3-pyridin-2-ylprop-2-enoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[2-(4-chlorophenyl)-6-[4-(3-pyridin-2-ylprop-2-enoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide (CID 68534372) is N-[2-[[2-(4-chlorophenyl)-6-[4-(3-pyridin-2-ylprop-2-enoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[2-(4-chlorophenyl)-6-[4-(3-pyridin-2-ylprop-2-enoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[2-(4-chlorophenyl)-6-[4-(3-pyridin-2-ylprop-2-enoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide is CC(=O)NCCNc1cc(N2CCN(C(=O)C=Cc3ccccn3)CC2)nc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of N-[2-[[2-(4-chlorophenyl)-6-[4-(3-pyridin-2-ylprop-2-enoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide?
The InChIKey is ZAMNDNUJOLMAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN7O2/c1-19(35)28-12-13-30-23-18-24(32-26(31-23)20-5-7-21(27)8-6-20)33-14-16-34(17-15-33)25(36)10-9-22-4-2-3-11-29-22/h2-11,18H,12-17H2,1H3,(H,28,35)(H,30,31,32).
What are the key properties of N-[2-[[2-(4-chlorophenyl)-6-[4-(3-pyridin-2-ylprop-2-enoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide?
N-[2-[[2-(4-chlorophenyl)-6-[4-(3-pyridin-2-ylprop-2-enoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 506.01 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(4-chlorophenyl)-6-[4-(3-pyridin-2-ylprop-2-enoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 68534372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).