ethane;4-methyl-7-phenyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazolin-2-amine

C30H27F3N6 — CID 143431222

About ethane;4-methyl-7-phenyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazolin-2-amine

ethane;4-methyl-7-phenyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazolin-2-amine (PubChem CID 143431222) has the molecular formula C30H27F3N6 and a molecular weight of 528.58 g/mol. Its IUPAC name is ethane;4-methyl-7-phenyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazolin-2-amine.

Molecular Properties

• Compound Name: ethane;4-methyl-7-phenyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazolin-2-amine
• PubChem CID: 143431222
• Molecular Formula: C30H27F3N6
• Molecular Weight: 528.58 g/mol
• Exact Mass: 528.22
• IUPAC Name: ethane;4-methyl-7-phenyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazolin-2-amine
• SMILES: CC.Cc1nc(N/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)cn2)nc2cc(-c3ccccc3)ccc12
• InChI: InChI=1S/C28H21F3N6.C2H6/c1-18-25-13-10-20(19-6-3-2-4-7-19)14-26(25)36-27(34-18)37-33-17-23-11-12-24(16-32-23)35-22-9-5-8-21(15-22)28(29,30)31;1-2/h2-17,35H,1H3,(H,34,36,37);1-2H3/b33-17+
• InChIKey: LIBHKGPSZCQJBG-KYEJVWEESA-N
• XLogP: 8.23
• TPSA: 75.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.58
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-7-phenyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazolin-2-amine?

The IUPAC name of ethane;4-methyl-7-phenyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazolin-2-amine (CID 143431222) is ethane;4-methyl-7-phenyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazolin-2-amine.

What is the SMILES notation for ethane;4-methyl-7-phenyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazolin-2-amine?

The canonical SMILES for ethane;4-methyl-7-phenyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazolin-2-amine is CC.Cc1nc(N/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)cn2)nc2cc(-c3ccccc3)ccc12.

What is the InChIKey of ethane;4-methyl-7-phenyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazolin-2-amine?

The InChIKey is LIBHKGPSZCQJBG-KYEJVWEESA-N. The full InChI is InChI=1S/C28H21F3N6.C2H6/c1-18-25-13-10-20(19-6-3-2-4-7-19)14-26(25)36-27(34-18)37-33-17-23-11-12-24(16-32-23)35-22-9-5-8-21(15-22)28(29,30)31;1-2/h2-17,35H,1H3,(H,34,36,37);1-2H3/b33-17+;.

What are the key properties of ethane;4-methyl-7-phenyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazolin-2-amine?

ethane;4-methyl-7-phenyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazolin-2-amine has a molecular weight of 528.58 g/mol, XLogP of 8.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;4-methyl-7-phenyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazolin-2-amine is sourced from PubChem (CID 143431222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).