2-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-quinolin-6-ylquinazolin-4-amine

C28H21F3N8O4 — CID 3856565

IUPAC2-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-quinolin-6-ylquinazolin-4-amine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCN(c2nc(Nc3ccc4ncccc4c3)c3ccccc3n2)CC1
InChIInChI=1S/C28H21F3N8O4/c29-28(30,31)18-15-23(38(40)41)25(24(16-18)39(42)43)36-10-12-37(13-11-36)27-34-22-6-2-1-5-20(22)26(35-27)33-19-7-8-21-17(14-19)4-3-9-32-21/h1-9,14-16H,10-13H2,(H,33,34,35)
InChIKeyBFVNEDBZCVHIAU-UHFFFAOYSA-N
MW590.52 g/mol
LogP6.08
Rot. Bonds6

About 2-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-quinolin-6-ylquinazolin-4-amine

2-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-quinolin-6-ylquinazolin-4-amine (PubChem CID 3856565) has the molecular formula C28H21F3N8O4 and a molecular weight of 590.52 g/mol. Its IUPAC name is 2-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-quinolin-6-ylquinazolin-4-amine.

Molecular Properties

Compound Name2-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-quinolin-6-ylquinazolin-4-amine
PubChem CID3856565
Molecular FormulaC28H21F3N8O4
Molecular Weight590.52 g/mol
Exact Mass590.16
IUPAC Name2-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-quinolin-6-ylquinazolin-4-amine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCN(c2nc(Nc3ccc4ncccc4c3)c3ccccc3n2)CC1
InChIInChI=1S/C28H21F3N8O4/c29-28(30,31)18-15-23(38(40)41)25(24(16-18)39(42)43)36-10-12-37(13-11-36)27-34-22-6-2-1-5-20(22)26(35-27)33-19-7-8-21-17(14-19)4-3-9-32-21/h1-9,14-16H,10-13H2,(H,33,34,35)
InChIKeyBFVNEDBZCVHIAU-UHFFFAOYSA-N
XLogP6.08
TPSA143.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.52
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-quinolin-6-ylquinazolin-4-amine?
The IUPAC name of 2-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-quinolin-6-ylquinazolin-4-amine (CID 3856565) is 2-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-quinolin-6-ylquinazolin-4-amine.
What is the SMILES notation for 2-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-quinolin-6-ylquinazolin-4-amine?
The canonical SMILES for 2-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-quinolin-6-ylquinazolin-4-amine is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCN(c2nc(Nc3ccc4ncccc4c3)c3ccccc3n2)CC1.
What is the InChIKey of 2-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-quinolin-6-ylquinazolin-4-amine?
The InChIKey is BFVNEDBZCVHIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N8O4/c29-28(30,31)18-15-23(38(40)41)25(24(16-18)39(42)43)36-10-12-37(13-11-36)27-34-22-6-2-1-5-20(22)26(35-27)33-19-7-8-21-17(14-19)4-3-9-32-21/h1-9,14-16H,10-13H2,(H,33,34,35).
What are the key properties of 2-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-quinolin-6-ylquinazolin-4-amine?
2-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-quinolin-6-ylquinazolin-4-amine has a molecular weight of 590.52 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-quinolin-6-ylquinazolin-4-amine is sourced from PubChem (CID 3856565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).