N-[2-(cyclohexen-1-yl)ethyl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide

C21H28N6O — CID 56724689

IUPACN-[2-(cyclohexen-1-yl)ethyl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide
SMILESO=C(NCCC1=CCCCC1)C1CCCN(c2cc(-n3cccn3)ncn2)C1
InChIInChI=1S/C21H28N6O/c28-21(22-11-9-17-6-2-1-3-7-17)18-8-4-12-26(15-18)19-14-20(24-16-23-19)27-13-5-10-25-27/h5-6,10,13-14,16,18H,1-4,7-9,11-12,15H2,(H,22,28)
InChIKeyRUKMKTKLXXKIDY-UHFFFAOYSA-N
MW380.50 g/mol
LogP2.89
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide (PubChem CID 56724689) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide
PubChem CID56724689
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide
SMILESO=C(NCCC1=CCCCC1)C1CCCN(c2cc(-n3cccn3)ncn2)C1
InChIInChI=1S/C21H28N6O/c28-21(22-11-9-17-6-2-1-3-7-17)18-8-4-12-26(15-18)19-14-20(24-16-23-19)27-13-5-10-25-27/h5-6,10,13-14,16,18H,1-4,7-9,11-12,15H2,(H,22,28)
InChIKeyRUKMKTKLXXKIDY-UHFFFAOYSA-N
XLogP2.89
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide (CID 56724689) is N-[2-(cyclohexen-1-yl)ethyl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide is O=C(NCCC1=CCCCC1)C1CCCN(c2cc(-n3cccn3)ncn2)C1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide?
The InChIKey is RUKMKTKLXXKIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O/c28-21(22-11-9-17-6-2-1-3-7-17)18-8-4-12-26(15-18)19-14-20(24-16-23-19)27-13-5-10-25-27/h5-6,10,13-14,16,18H,1-4,7-9,11-12,15H2,(H,22,28).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide has a molecular weight of 380.50 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide is sourced from PubChem (CID 56724689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).