2-N-(3-fluoropiperazin-1-yl)-6-N-methyl-3-nitro-2-N-phenyl-6-N-pyridin-4-ylpyridine-2,6-diamine

C21H22FN7O2 — CID 67997265

IUPAC2-N-(3-fluoropiperazin-1-yl)-6-N-methyl-3-nitro-2-N-phenyl-6-N-pyridin-4-ylpyridine-2,6-diamine
SMILESCN(c1ccncc1)c1ccc([N+](=O)[O-])c(N(c2ccccc2)N2CCNC(F)C2)n1
InChIInChI=1S/C21H22FN7O2/c1-26(16-9-11-23-12-10-16)20-8-7-18(29(30)31)21(25-20)28(17-5-3-2-4-6-17)27-14-13-24-19(22)15-27/h2-12,19,24H,13-15H2,1H3
InChIKeyRRVACBHWLWXQQI-UHFFFAOYSA-N
MW423.45 g/mol
LogP3.41
Rot. Bonds6

About 2-N-(3-fluoropiperazin-1-yl)-6-N-methyl-3-nitro-2-N-phenyl-6-N-pyridin-4-ylpyridine-2,6-diamine

2-N-(3-fluoropiperazin-1-yl)-6-N-methyl-3-nitro-2-N-phenyl-6-N-pyridin-4-ylpyridine-2,6-diamine (PubChem CID 67997265) has the molecular formula C21H22FN7O2 and a molecular weight of 423.45 g/mol. Its IUPAC name is 2-N-(3-fluoropiperazin-1-yl)-6-N-methyl-3-nitro-2-N-phenyl-6-N-pyridin-4-ylpyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-(3-fluoropiperazin-1-yl)-6-N-methyl-3-nitro-2-N-phenyl-6-N-pyridin-4-ylpyridine-2,6-diamine
PubChem CID67997265
Molecular FormulaC21H22FN7O2
Molecular Weight423.45 g/mol
Exact Mass423.18
IUPAC Name2-N-(3-fluoropiperazin-1-yl)-6-N-methyl-3-nitro-2-N-phenyl-6-N-pyridin-4-ylpyridine-2,6-diamine
SMILESCN(c1ccncc1)c1ccc([N+](=O)[O-])c(N(c2ccccc2)N2CCNC(F)C2)n1
InChIInChI=1S/C21H22FN7O2/c1-26(16-9-11-23-12-10-16)20-8-7-18(29(30)31)21(25-20)28(17-5-3-2-4-6-17)27-14-13-24-19(22)15-27/h2-12,19,24H,13-15H2,1H3
InChIKeyRRVACBHWLWXQQI-UHFFFAOYSA-N
XLogP3.41
TPSA90.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', '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-fluoropiperazin-1-yl)-6-N-methyl-3-nitro-2-N-phenyl-6-N-pyridin-4-ylpyridine-2,6-diamine?
The IUPAC name of 2-N-(3-fluoropiperazin-1-yl)-6-N-methyl-3-nitro-2-N-phenyl-6-N-pyridin-4-ylpyridine-2,6-diamine (CID 67997265) is 2-N-(3-fluoropiperazin-1-yl)-6-N-methyl-3-nitro-2-N-phenyl-6-N-pyridin-4-ylpyridine-2,6-diamine.
What is the SMILES notation for 2-N-(3-fluoropiperazin-1-yl)-6-N-methyl-3-nitro-2-N-phenyl-6-N-pyridin-4-ylpyridine-2,6-diamine?
The canonical SMILES for 2-N-(3-fluoropiperazin-1-yl)-6-N-methyl-3-nitro-2-N-phenyl-6-N-pyridin-4-ylpyridine-2,6-diamine is CN(c1ccncc1)c1ccc([N+](=O)[O-])c(N(c2ccccc2)N2CCNC(F)C2)n1.
What is the InChIKey of 2-N-(3-fluoropiperazin-1-yl)-6-N-methyl-3-nitro-2-N-phenyl-6-N-pyridin-4-ylpyridine-2,6-diamine?
The InChIKey is RRVACBHWLWXQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O2/c1-26(16-9-11-23-12-10-16)20-8-7-18(29(30)31)21(25-20)28(17-5-3-2-4-6-17)27-14-13-24-19(22)15-27/h2-12,19,24H,13-15H2,1H3.
What are the key properties of 2-N-(3-fluoropiperazin-1-yl)-6-N-methyl-3-nitro-2-N-phenyl-6-N-pyridin-4-ylpyridine-2,6-diamine?
2-N-(3-fluoropiperazin-1-yl)-6-N-methyl-3-nitro-2-N-phenyl-6-N-pyridin-4-ylpyridine-2,6-diamine has a molecular weight of 423.45 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-fluoropiperazin-1-yl)-6-N-methyl-3-nitro-2-N-phenyl-6-N-pyridin-4-ylpyridine-2,6-diamine is sourced from PubChem (CID 67997265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).