6-bromo-N-(3-fluoro-4-piperazin-1-ylphenyl)-3-nitropyridin-2-amine

C15H15BrFN5O2 — CID 89494293

IUPAC6-bromo-N-(3-fluoro-4-piperazin-1-ylphenyl)-3-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(Br)nc1Nc1ccc(N2CCNCC2)c(F)c1
InChIInChI=1S/C15H15BrFN5O2/c16-14-4-3-13(22(23)24)15(20-14)19-10-1-2-12(11(17)9-10)21-7-5-18-6-8-21/h1-4,9,18H,5-8H2,(H,19,20)
InChIKeyRBKPQZOSKXLIRF-UHFFFAOYSA-N
MW396.22 g/mol
LogP3.04
Rot. Bonds4

About 6-bromo-N-(3-fluoro-4-piperazin-1-ylphenyl)-3-nitropyridin-2-amine

6-bromo-N-(3-fluoro-4-piperazin-1-ylphenyl)-3-nitropyridin-2-amine (PubChem CID 89494293) has the molecular formula C15H15BrFN5O2 and a molecular weight of 396.22 g/mol. Its IUPAC name is 6-bromo-N-(3-fluoro-4-piperazin-1-ylphenyl)-3-nitropyridin-2-amine.

Molecular Properties

Compound Name6-bromo-N-(3-fluoro-4-piperazin-1-ylphenyl)-3-nitropyridin-2-amine
PubChem CID89494293
Molecular FormulaC15H15BrFN5O2
Molecular Weight396.22 g/mol
Exact Mass395.04
IUPAC Name6-bromo-N-(3-fluoro-4-piperazin-1-ylphenyl)-3-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(Br)nc1Nc1ccc(N2CCNCC2)c(F)c1
InChIInChI=1S/C15H15BrFN5O2/c16-14-4-3-13(22(23)24)15(20-14)19-10-1-2-12(11(17)9-10)21-7-5-18-6-8-21/h1-4,9,18H,5-8H2,(H,19,20)
InChIKeyRBKPQZOSKXLIRF-UHFFFAOYSA-N
XLogP3.04
TPSA83.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.22
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', '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

N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-3-nitro-6-piperazin-1-ylpyridin-2-amine
CID 67995714
6-chloro-N-(3-fluoro-4-piperidin-1-ylphenyl)-3-nitropyridin-2-amine
CID 88545924
6-bromo-N-[4-(4-ethylpiperazin-1-yl)-3,5-difluorophenyl]-3-nitropyridin-2-amine
CID 89494334
2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-6-N-methyl-3-nitropyridine-2,6-diamine
CID 67995077
1-[4-[[6-(tert-butylamino)-3-nitro-2-pyridinyl]amino]-2-fluorophenyl]piperidin-4-ol
CID 67995001
1-[2-fluoro-4-[[6-(2-methyl-4,5-dihydroimidazol-1-yl)-3-nitro-2-pyridinyl]amino]phenyl]piperidin-4-ol
CID 67994687
1-(4-fluoro-2-nitrophenyl)piperazine
CID 2737435
1-(2-nitro-4-propan-2-ylphenyl)piperazine
CID 146771936
1-(2-fluoro-4-nitro-5-piperazin-1-ylphenyl)azepane
CID 2929455
4-nitro-3-piperazin-1-ylbenzaldehyde
CID 175320617
N-(3-bromo-4-fluorophenyl)-6-chloro-3-nitropyridin-2-amine
CID 113452360
2-N-(3-bromo-4-fluorophenyl)-3-nitropyridine-2,6-diamine
CID 104782017

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(3-fluoro-4-piperazin-1-ylphenyl)-3-nitropyridin-2-amine?
The IUPAC name of 6-bromo-N-(3-fluoro-4-piperazin-1-ylphenyl)-3-nitropyridin-2-amine (CID 89494293) is 6-bromo-N-(3-fluoro-4-piperazin-1-ylphenyl)-3-nitropyridin-2-amine.
What is the SMILES notation for 6-bromo-N-(3-fluoro-4-piperazin-1-ylphenyl)-3-nitropyridin-2-amine?
The canonical SMILES for 6-bromo-N-(3-fluoro-4-piperazin-1-ylphenyl)-3-nitropyridin-2-amine is O=[N+]([O-])c1ccc(Br)nc1Nc1ccc(N2CCNCC2)c(F)c1.
What is the InChIKey of 6-bromo-N-(3-fluoro-4-piperazin-1-ylphenyl)-3-nitropyridin-2-amine?
The InChIKey is RBKPQZOSKXLIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFN5O2/c16-14-4-3-13(22(23)24)15(20-14)19-10-1-2-12(11(17)9-10)21-7-5-18-6-8-21/h1-4,9,18H,5-8H2,(H,19,20).
What are the key properties of 6-bromo-N-(3-fluoro-4-piperazin-1-ylphenyl)-3-nitropyridin-2-amine?
6-bromo-N-(3-fluoro-4-piperazin-1-ylphenyl)-3-nitropyridin-2-amine has a molecular weight of 396.22 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(3-fluoro-4-piperazin-1-ylphenyl)-3-nitropyridin-2-amine is sourced from PubChem (CID 89494293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).