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

C21H22FN7O2 — CID 67997262

IUPAC2-N-[2-(3-fluoropiperazin-1-yl)phenyl]-6-N-methyl-3-nitro-6-N-pyridin-3-ylpyridine-2,6-diamine
SMILESCN(c1cccnc1)c1ccc([N+](=O)[O-])c(Nc2ccccc2N2CCNC(F)C2)n1
InChIInChI=1S/C21H22FN7O2/c1-27(15-5-4-10-23-13-15)20-9-8-18(29(30)31)21(26-20)25-16-6-2-3-7-17(16)28-12-11-24-19(22)14-28/h2-10,13,19,24H,11-12,14H2,1H3,(H,25,26)
InChIKeyWKLHIMITJTWLTD-UHFFFAOYSA-N
MW423.45 g/mol
LogP3.60
Rot. Bonds6

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

2-N-[2-(3-fluoropiperazin-1-yl)phenyl]-6-N-methyl-3-nitro-6-N-pyridin-3-ylpyridine-2,6-diamine (PubChem CID 67997262) has the molecular formula C21H22FN7O2 and a molecular weight of 423.45 g/mol. Its IUPAC name is 2-N-[2-(3-fluoropiperazin-1-yl)phenyl]-6-N-methyl-3-nitro-6-N-pyridin-3-ylpyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-[2-(3-fluoropiperazin-1-yl)phenyl]-6-N-methyl-3-nitro-6-N-pyridin-3-ylpyridine-2,6-diamine
PubChem CID67997262
Molecular FormulaC21H22FN7O2
Molecular Weight423.45 g/mol
Exact Mass423.18
IUPAC Name2-N-[2-(3-fluoropiperazin-1-yl)phenyl]-6-N-methyl-3-nitro-6-N-pyridin-3-ylpyridine-2,6-diamine
SMILESCN(c1cccnc1)c1ccc([N+](=O)[O-])c(Nc2ccccc2N2CCNC(F)C2)n1
InChIInChI=1S/C21H22FN7O2/c1-27(15-5-4-10-23-13-15)20-9-8-18(29(30)31)21(26-20)25-16-6-2-3-7-17(16)28-12-11-24-19(22)14-28/h2-10,13,19,24H,11-12,14H2,1H3,(H,25,26)
InChIKeyWKLHIMITJTWLTD-UHFFFAOYSA-N
XLogP3.60
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 ≤ 53.60
H-Bond Donors ≤ 52
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'}

Analyze 2-N-[2-(3-fluoropiperazin-1-yl)phenyl]-6-N-methyl-3-nitro-6-N-pyridin-3-ylpyridine-2,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(3-fluoropiperazin-1-yl)phenyl]-6-N-methyl-3-nitro-6-N-pyridin-3-ylpyridine-2,6-diamine?
The IUPAC name of 2-N-[2-(3-fluoropiperazin-1-yl)phenyl]-6-N-methyl-3-nitro-6-N-pyridin-3-ylpyridine-2,6-diamine (CID 67997262) is 2-N-[2-(3-fluoropiperazin-1-yl)phenyl]-6-N-methyl-3-nitro-6-N-pyridin-3-ylpyridine-2,6-diamine.
What is the SMILES notation for 2-N-[2-(3-fluoropiperazin-1-yl)phenyl]-6-N-methyl-3-nitro-6-N-pyridin-3-ylpyridine-2,6-diamine?
The canonical SMILES for 2-N-[2-(3-fluoropiperazin-1-yl)phenyl]-6-N-methyl-3-nitro-6-N-pyridin-3-ylpyridine-2,6-diamine is CN(c1cccnc1)c1ccc([N+](=O)[O-])c(Nc2ccccc2N2CCNC(F)C2)n1.
What is the InChIKey of 2-N-[2-(3-fluoropiperazin-1-yl)phenyl]-6-N-methyl-3-nitro-6-N-pyridin-3-ylpyridine-2,6-diamine?
The InChIKey is WKLHIMITJTWLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O2/c1-27(15-5-4-10-23-13-15)20-9-8-18(29(30)31)21(26-20)25-16-6-2-3-7-17(16)28-12-11-24-19(22)14-28/h2-10,13,19,24H,11-12,14H2,1H3,(H,25,26).
What are the key properties of 2-N-[2-(3-fluoropiperazin-1-yl)phenyl]-6-N-methyl-3-nitro-6-N-pyridin-3-ylpyridine-2,6-diamine?
2-N-[2-(3-fluoropiperazin-1-yl)phenyl]-6-N-methyl-3-nitro-6-N-pyridin-3-ylpyridine-2,6-diamine has a molecular weight of 423.45 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(3-fluoropiperazin-1-yl)phenyl]-6-N-methyl-3-nitro-6-N-pyridin-3-ylpyridine-2,6-diamine is sourced from PubChem (CID 67997262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).