2-N-(3-fluoro-4-piperazin-1-ylphenyl)-6-N-methyl-3-nitro-6-N-pyridin-4-ylpyridine-2,6-diamine

C21H22FN7O2 — CID 67995276

IUPAC2-N-(3-fluoro-4-piperazin-1-ylphenyl)-6-N-methyl-3-nitro-6-N-pyridin-4-ylpyridine-2,6-diamine
SMILESCN(c1ccncc1)c1ccc([N+](=O)[O-])c(Nc2ccc(N3CCNCC3)c(F)c2)n1
InChIInChI=1S/C21H22FN7O2/c1-27(16-6-8-23-9-7-16)20-5-4-19(29(30)31)21(26-20)25-15-2-3-18(17(22)14-15)28-12-10-24-11-13-28/h2-9,14,24H,10-13H2,1H3,(H,25,26)
InChIKeyMDXMCEPPYOVGGE-UHFFFAOYSA-N
MW423.45 g/mol
LogP3.44
Rot. Bonds6

About 2-N-(3-fluoro-4-piperazin-1-ylphenyl)-6-N-methyl-3-nitro-6-N-pyridin-4-ylpyridine-2,6-diamine

2-N-(3-fluoro-4-piperazin-1-ylphenyl)-6-N-methyl-3-nitro-6-N-pyridin-4-ylpyridine-2,6-diamine (PubChem CID 67995276) has the molecular formula C21H22FN7O2 and a molecular weight of 423.45 g/mol. Its IUPAC name is 2-N-(3-fluoro-4-piperazin-1-ylphenyl)-6-N-methyl-3-nitro-6-N-pyridin-4-ylpyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-(3-fluoro-4-piperazin-1-ylphenyl)-6-N-methyl-3-nitro-6-N-pyridin-4-ylpyridine-2,6-diamine
PubChem CID67995276
Molecular FormulaC21H22FN7O2
Molecular Weight423.45 g/mol
Exact Mass423.18
IUPAC Name2-N-(3-fluoro-4-piperazin-1-ylphenyl)-6-N-methyl-3-nitro-6-N-pyridin-4-ylpyridine-2,6-diamine
SMILESCN(c1ccncc1)c1ccc([N+](=O)[O-])c(Nc2ccc(N3CCNCC3)c(F)c2)n1
InChIInChI=1S/C21H22FN7O2/c1-27(16-6-8-23-9-7-16)20-5-4-19(29(30)31)21(26-20)25-15-2-3-18(17(22)14-15)28-12-10-24-11-13-28/h2-9,14,24H,10-13H2,1H3,(H,25,26)
InChIKeyMDXMCEPPYOVGGE-UHFFFAOYSA-N
XLogP3.44
TPSA99.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3-fluoro-4-piperazin-1-ylphenyl)-6-N-methyl-3-nitro-6-N-pyridin-4-ylpyridine-2,6-diamine?
The IUPAC name of 2-N-(3-fluoro-4-piperazin-1-ylphenyl)-6-N-methyl-3-nitro-6-N-pyridin-4-ylpyridine-2,6-diamine (CID 67995276) is 2-N-(3-fluoro-4-piperazin-1-ylphenyl)-6-N-methyl-3-nitro-6-N-pyridin-4-ylpyridine-2,6-diamine.
What is the SMILES notation for 2-N-(3-fluoro-4-piperazin-1-ylphenyl)-6-N-methyl-3-nitro-6-N-pyridin-4-ylpyridine-2,6-diamine?
The canonical SMILES for 2-N-(3-fluoro-4-piperazin-1-ylphenyl)-6-N-methyl-3-nitro-6-N-pyridin-4-ylpyridine-2,6-diamine is CN(c1ccncc1)c1ccc([N+](=O)[O-])c(Nc2ccc(N3CCNCC3)c(F)c2)n1.
What is the InChIKey of 2-N-(3-fluoro-4-piperazin-1-ylphenyl)-6-N-methyl-3-nitro-6-N-pyridin-4-ylpyridine-2,6-diamine?
The InChIKey is MDXMCEPPYOVGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O2/c1-27(16-6-8-23-9-7-16)20-5-4-19(29(30)31)21(26-20)25-15-2-3-18(17(22)14-15)28-12-10-24-11-13-28/h2-9,14,24H,10-13H2,1H3,(H,25,26).
What are the key properties of 2-N-(3-fluoro-4-piperazin-1-ylphenyl)-6-N-methyl-3-nitro-6-N-pyridin-4-ylpyridine-2,6-diamine?
2-N-(3-fluoro-4-piperazin-1-ylphenyl)-6-N-methyl-3-nitro-6-N-pyridin-4-ylpyridine-2,6-diamine has a molecular weight of 423.45 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-fluoro-4-piperazin-1-ylphenyl)-6-N-methyl-3-nitro-6-N-pyridin-4-ylpyridine-2,6-diamine is sourced from PubChem (CID 67995276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).