[6-[2-(cyclohexen-1-yl)ethylamino]-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C22H28N6O — CID 109152726

IUPAC[6-[2-(cyclohexen-1-yl)ethylamino]-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1ccc(NCCC2=CCCCC2)nc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H28N6O/c29-21(27-13-15-28(16-14-27)22-24-10-4-11-25-22)19-7-8-20(26-17-19)23-12-9-18-5-2-1-3-6-18/h4-5,7-8,10-11,17H,1-3,6,9,12-16H2,(H,23,26)
InChIKeyWIFWRSGSLPHGLY-UHFFFAOYSA-N
MW392.51 g/mol
LogP3.14
Rot. Bonds6

About [6-[2-(cyclohexen-1-yl)ethylamino]-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[6-[2-(cyclohexen-1-yl)ethylamino]-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 109152726) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is [6-[2-(cyclohexen-1-yl)ethylamino]-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[6-[2-(cyclohexen-1-yl)ethylamino]-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID109152726
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC Name[6-[2-(cyclohexen-1-yl)ethylamino]-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1ccc(NCCC2=CCCCC2)nc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H28N6O/c29-21(27-13-15-28(16-14-27)22-24-10-4-11-25-22)19-7-8-20(26-17-19)23-12-9-18-5-2-1-3-6-18/h4-5,7-8,10-11,17H,1-3,6,9,12-16H2,(H,23,26)
InChIKeyWIFWRSGSLPHGLY-UHFFFAOYSA-N
XLogP3.14
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[6-(3-methoxypropylamino)-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109153147
[6-[3-(dimethylamino)propylamino]-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109154259
[6-(cyclopentylamino)-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109152191
N-[2-(cyclohexen-1-yl)ethyl]-1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 108972558
6-[2-(cyclohexen-1-yl)ethylamino]-N,N-diethylpyridine-3-carboxamide
CID 109152727
6-[2-(cyclohexen-1-yl)ethylamino]-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 109152684
[2-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 109251157
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-phenylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109251049
N-[2-(cyclohexen-1-yl)ethyl]-2-piperidin-1-ylpyrimidin-4-amine
CID 112884620
6-[2-(cyclohexen-1-yl)ethylamino]-N-methyl-N-(2-pyridin-4-ylethyl)pyridine-3-carboxamide
CID 109152716
[6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 4155185
N-[2-(cyclohexen-1-yl)ethyl]-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112943170

Frequently Asked Questions

What is the IUPAC name of [6-[2-(cyclohexen-1-yl)ethylamino]-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [6-[2-(cyclohexen-1-yl)ethylamino]-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 109152726) is [6-[2-(cyclohexen-1-yl)ethylamino]-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [6-[2-(cyclohexen-1-yl)ethylamino]-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [6-[2-(cyclohexen-1-yl)ethylamino]-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is O=C(c1ccc(NCCC2=CCCCC2)nc1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of [6-[2-(cyclohexen-1-yl)ethylamino]-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is WIFWRSGSLPHGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O/c29-21(27-13-15-28(16-14-27)22-24-10-4-11-25-22)19-7-8-20(26-17-19)23-12-9-18-5-2-1-3-6-18/h4-5,7-8,10-11,17H,1-3,6,9,12-16H2,(H,23,26).
What are the key properties of [6-[2-(cyclohexen-1-yl)ethylamino]-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[6-[2-(cyclohexen-1-yl)ethylamino]-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 392.51 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(cyclohexen-1-yl)ethylamino]-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 109152726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).