N-[4-[[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide

C22H22FN7O3 — CID 22538119

IUPACN-[4-[[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2ncnc(N3CCN(c4ccccc4F)CC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C22H22FN7O3/c1-15(31)26-16-6-8-17(9-7-16)27-21-20(30(32)33)22(25-14-24-21)29-12-10-28(11-13-29)19-5-3-2-4-18(19)23/h2-9,14H,10-13H2,1H3,(H,26,31)(H,24,25,27)
InChIKeyIAHYWMVWFQORTA-UHFFFAOYSA-N
MW451.46 g/mol
LogP3.55
Rot. Bonds6

About N-[4-[[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide

N-[4-[[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 22538119) has the molecular formula C22H22FN7O3 and a molecular weight of 451.46 g/mol. Its IUPAC name is N-[4-[[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
PubChem CID22538119
Molecular FormulaC22H22FN7O3
Molecular Weight451.46 g/mol
Exact Mass451.18
IUPAC NameN-[4-[[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2ncnc(N3CCN(c4ccccc4F)CC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C22H22FN7O3/c1-15(31)26-16-6-8-17(9-7-16)27-21-20(30(32)33)22(25-14-24-21)29-12-10-28(11-13-29)19-5-3-2-4-18(19)23/h2-9,14H,10-13H2,1H3,(H,26,31)(H,24,25,27)
InChIKeyIAHYWMVWFQORTA-UHFFFAOYSA-N
XLogP3.55
TPSA116.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine
CID 22531858
N-[4-[[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 23490197
N-(3-chloro-4-methylphenyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23485370
6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitro-N-pyridin-3-ylpyrimidin-4-amine
CID 22528030
N-(4-chloro-2-methylphenyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23485158
N-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4,5-dimethyl-1,3-thiazol-2-amine
CID 22533974
4-[[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22538362
N-(5-chloro-2-methoxyphenyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23484731
6-(4-methylpiperazin-1-yl)-5-nitro-N-phenylpyrimidin-4-amine
CID 23490122
6-[4-(2-fluorophenyl)piperazin-1-yl]-N-hexadecyl-5-nitropyrimidin-4-amine
CID 23494553
N-(4-methylphenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 22532900
N-[(4-fluorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 22538456

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide (CID 22538119) is N-[4-[[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2ncnc(N3CCN(c4ccccc4F)CC3)c2[N+](=O)[O-])cc1.
What is the InChIKey of N-[4-[[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide?
The InChIKey is IAHYWMVWFQORTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O3/c1-15(31)26-16-6-8-17(9-7-16)27-21-20(30(32)33)22(25-14-24-21)29-12-10-28(11-13-29)19-5-3-2-4-18(19)23/h2-9,14H,10-13H2,1H3,(H,26,31)(H,24,25,27).
What are the key properties of N-[4-[[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide?
N-[4-[[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 451.46 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 22538119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).