2,4-difluoro-N-[4-oxo-4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]butyl]benzamide

C21H26F2N6O2 — CID 55931924

IUPAC2,4-difluoro-N-[4-oxo-4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]butyl]benzamide
SMILESO=C(CCCNC(=O)c1ccc(F)cc1F)NCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H26F2N6O2/c22-16-4-5-17(18(23)15-16)20(31)25-6-1-3-19(30)24-9-10-28-11-13-29(14-12-28)21-26-7-2-8-27-21/h2,4-5,7-8,15H,1,3,6,9-14H2,(H,24,30)(H,25,31)
InChIKeyIDFHXQZOMKUNNF-UHFFFAOYSA-N
MW432.48 g/mol
LogP1.20
Rot. Bonds9

About 2,4-difluoro-N-[4-oxo-4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]butyl]benzamide

2,4-difluoro-N-[4-oxo-4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]butyl]benzamide (PubChem CID 55931924) has the molecular formula C21H26F2N6O2 and a molecular weight of 432.48 g/mol. Its IUPAC name is 2,4-difluoro-N-[4-oxo-4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]butyl]benzamide.

Molecular Properties

Compound Name2,4-difluoro-N-[4-oxo-4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]butyl]benzamide
PubChem CID55931924
Molecular FormulaC21H26F2N6O2
Molecular Weight432.48 g/mol
Exact Mass432.21
IUPAC Name2,4-difluoro-N-[4-oxo-4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]butyl]benzamide
SMILESO=C(CCCNC(=O)c1ccc(F)cc1F)NCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H26F2N6O2/c22-16-4-5-17(18(23)15-16)20(31)25-6-1-3-19(30)24-9-10-28-11-13-29(14-12-28)21-26-7-2-8-27-21/h2,4-5,7-8,15H,1,3,6,9-14H2,(H,24,30)(H,25,31)
InChIKeyIDFHXQZOMKUNNF-UHFFFAOYSA-N
XLogP1.20
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,4-difluoro-N-[4-[2-(4-methylpiperidin-1-yl)ethylamino]-4-oxobutyl]benzamide
CID 55717928
2,4-difluoro-N-[4-oxo-4-(pyridin-2-ylamino)butyl]benzamide
CID 51312310
3-amino-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide;trihydrochloride
CID 119901328
3-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]propanoic acid
CID 119176967
5-chloro-2-hydroxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 30830336
2,4-difluoro-N-[4-oxo-4-(3-quinolin-8-yloxypropylamino)butyl]benzamide
CID 56585771
2-(4-fluorophenyl)sulfanyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide
CID 39540021
2-(4-fluorophenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide
CID 39540125
N-[3-oxo-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]propyl]thiophene-2-carboxamide
CID 55933196
2-amino-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide;trihydrochloride
CID 119947504
N-[4-(benzylamino)-4-oxobutyl]-2,4-difluorobenzamide
CID 29414441
2,4-difluoro-N-[4-(3-methylbutylamino)-4-oxobutyl]benzamide
CID 78803699

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[4-oxo-4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]butyl]benzamide?
The IUPAC name of 2,4-difluoro-N-[4-oxo-4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]butyl]benzamide (CID 55931924) is 2,4-difluoro-N-[4-oxo-4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]butyl]benzamide.
What is the SMILES notation for 2,4-difluoro-N-[4-oxo-4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]butyl]benzamide?
The canonical SMILES for 2,4-difluoro-N-[4-oxo-4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]butyl]benzamide is O=C(CCCNC(=O)c1ccc(F)cc1F)NCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 2,4-difluoro-N-[4-oxo-4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]butyl]benzamide?
The InChIKey is IDFHXQZOMKUNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N6O2/c22-16-4-5-17(18(23)15-16)20(31)25-6-1-3-19(30)24-9-10-28-11-13-29(14-12-28)21-26-7-2-8-27-21/h2,4-5,7-8,15H,1,3,6,9-14H2,(H,24,30)(H,25,31).
What are the key properties of 2,4-difluoro-N-[4-oxo-4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]butyl]benzamide?
2,4-difluoro-N-[4-oxo-4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]butyl]benzamide has a molecular weight of 432.48 g/mol, XLogP of 1.20, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[4-oxo-4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]butyl]benzamide is sourced from PubChem (CID 55931924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).