1-[3-[[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

C21H26FN7O3 — CID 3865579

IUPAC1-[3-[[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1ncnc(N2CCN(c3ccccc3F)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C21H26FN7O3/c22-16-5-1-2-6-17(16)26-11-13-28(14-12-26)21-19(29(31)32)20(24-15-25-21)23-8-4-10-27-9-3-7-18(27)30/h1-2,5-6,15H,3-4,7-14H2,(H,23,24,25)
InChIKeyGSPQGIUMUUUQLR-UHFFFAOYSA-N
MW443.48 g/mol
LogP2.27
Rot. Bonds8

About 1-[3-[[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 3865579) has the molecular formula C21H26FN7O3 and a molecular weight of 443.48 g/mol. Its IUPAC name is 1-[3-[[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
PubChem CID3865579
Molecular FormulaC21H26FN7O3
Molecular Weight443.48 g/mol
Exact Mass443.21
IUPAC Name1-[3-[[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1ncnc(N2CCN(c3ccccc3F)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C21H26FN7O3/c22-16-5-1-2-6-17(16)26-11-13-28(14-12-26)21-19(29(31)32)20(24-15-25-21)23-8-4-10-27-9-3-7-18(27)30/h1-2,5-6,15H,3-4,7-14H2,(H,23,24,25)
InChIKeyGSPQGIUMUUUQLR-UHFFFAOYSA-N
XLogP2.27
TPSA107.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]-N-hexadecyl-5-nitropyrimidin-4-amine
CID 23494553
6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine
CID 22531858
N-[(4-fluorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 22538456
N-[2-(2-chlorophenoxy)ethyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 3826296
6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitro-N-pyridin-3-ylpyrimidin-4-amine
CID 22528030
N-(3-chloro-4-methylphenyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23485370
N-[4-[[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22538119
1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]pyrrolidin-2-one
CID 47520387
4-[4-(2-fluorophenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]phthalazine-1-carboxamide
CID 42878256
N-(1-adamantyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 22525821
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-nitropyridin-2-amine
CID 133294018
4-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine
CID 22538453

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (CID 3865579) is 1-[3-[[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is O=C1CCCN1CCCNc1ncnc(N2CCN(c3ccccc3F)CC2)c1[N+](=O)[O-].
What is the InChIKey of 1-[3-[[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is GSPQGIUMUUUQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN7O3/c22-16-5-1-2-6-17(16)26-11-13-28(14-12-26)21-19(29(31)32)20(24-15-25-21)23-8-4-10-27-9-3-7-18(27)30/h1-2,5-6,15H,3-4,7-14H2,(H,23,24,25).
What are the key properties of 1-[3-[[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 443.48 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 3865579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).