3-fluoro-N-[6-(4-methylpiperazin-1-yl)-3-nitro-2-pyridinyl]-N-phenylthiomorpholin-4-amine

C20H25FN6O2S — CID 67994960

IUPAC3-fluoro-N-[6-(4-methylpiperazin-1-yl)-3-nitro-2-pyridinyl]-N-phenylthiomorpholin-4-amine
SMILESCN1CCN(c2ccc([N+](=O)[O-])c(N(c3ccccc3)N3CCSCC3F)n2)CC1
InChIInChI=1S/C20H25FN6O2S/c1-23-9-11-24(12-10-23)19-8-7-17(27(28)29)20(22-19)26(16-5-3-2-4-6-16)25-13-14-30-15-18(25)21/h2-8,18H,9-15H2,1H3
InChIKeyHZWAFISSTUREQN-UHFFFAOYSA-N
MW432.53 g/mol
LogP3.14
Rot. Bonds5

About 3-fluoro-N-[6-(4-methylpiperazin-1-yl)-3-nitro-2-pyridinyl]-N-phenylthiomorpholin-4-amine

3-fluoro-N-[6-(4-methylpiperazin-1-yl)-3-nitro-2-pyridinyl]-N-phenylthiomorpholin-4-amine (PubChem CID 67994960) has the molecular formula C20H25FN6O2S and a molecular weight of 432.53 g/mol. Its IUPAC name is 3-fluoro-N-[6-(4-methylpiperazin-1-yl)-3-nitro-2-pyridinyl]-N-phenylthiomorpholin-4-amine.

Molecular Properties

Compound Name3-fluoro-N-[6-(4-methylpiperazin-1-yl)-3-nitro-2-pyridinyl]-N-phenylthiomorpholin-4-amine
PubChem CID67994960
Molecular FormulaC20H25FN6O2S
Molecular Weight432.53 g/mol
Exact Mass432.17
IUPAC Name3-fluoro-N-[6-(4-methylpiperazin-1-yl)-3-nitro-2-pyridinyl]-N-phenylthiomorpholin-4-amine
SMILESCN1CCN(c2ccc([N+](=O)[O-])c(N(c3ccccc3)N3CCSCC3F)n2)CC1
InChIInChI=1S/C20H25FN6O2S/c1-23-9-11-24(12-10-23)19-8-7-17(27(28)29)20(22-19)26(16-5-3-2-4-6-16)25-13-14-30-15-18(25)21/h2-8,18H,9-15H2,1H3
InChIKeyHZWAFISSTUREQN-UHFFFAOYSA-N
XLogP3.14
TPSA68.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 53.14
H-Bond Donors ≤ 50
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 3-fluoro-N-[6-(4-methylpiperazin-1-yl)-3-nitro-2-pyridinyl]-N-phenylthiomorpholin-4-amine?
The IUPAC name of 3-fluoro-N-[6-(4-methylpiperazin-1-yl)-3-nitro-2-pyridinyl]-N-phenylthiomorpholin-4-amine (CID 67994960) is 3-fluoro-N-[6-(4-methylpiperazin-1-yl)-3-nitro-2-pyridinyl]-N-phenylthiomorpholin-4-amine.
What is the SMILES notation for 3-fluoro-N-[6-(4-methylpiperazin-1-yl)-3-nitro-2-pyridinyl]-N-phenylthiomorpholin-4-amine?
The canonical SMILES for 3-fluoro-N-[6-(4-methylpiperazin-1-yl)-3-nitro-2-pyridinyl]-N-phenylthiomorpholin-4-amine is CN1CCN(c2ccc([N+](=O)[O-])c(N(c3ccccc3)N3CCSCC3F)n2)CC1.
What is the InChIKey of 3-fluoro-N-[6-(4-methylpiperazin-1-yl)-3-nitro-2-pyridinyl]-N-phenylthiomorpholin-4-amine?
The InChIKey is HZWAFISSTUREQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN6O2S/c1-23-9-11-24(12-10-23)19-8-7-17(27(28)29)20(22-19)26(16-5-3-2-4-6-16)25-13-14-30-15-18(25)21/h2-8,18H,9-15H2,1H3.
What are the key properties of 3-fluoro-N-[6-(4-methylpiperazin-1-yl)-3-nitro-2-pyridinyl]-N-phenylthiomorpholin-4-amine?
3-fluoro-N-[6-(4-methylpiperazin-1-yl)-3-nitro-2-pyridinyl]-N-phenylthiomorpholin-4-amine has a molecular weight of 432.53 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[6-(4-methylpiperazin-1-yl)-3-nitro-2-pyridinyl]-N-phenylthiomorpholin-4-amine is sourced from PubChem (CID 67994960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).