N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(4-ethylpiperazin-1-yl)-7-methoxyquinazolin-4-amine

C24H28ClF3N6O — CID 176726106

About N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(4-ethylpiperazin-1-yl)-7-methoxyquinazolin-4-amine

N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(4-ethylpiperazin-1-yl)-7-methoxyquinazolin-4-amine (PubChem CID 176726106) has the molecular formula C24H28ClF3N6O and a molecular weight of 508.98 g/mol. Its IUPAC name is N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(4-ethylpiperazin-1-yl)-7-methoxyquinazolin-4-amine.

Molecular Properties

• Compound Name: N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(4-ethylpiperazin-1-yl)-7-methoxyquinazolin-4-amine
• PubChem CID: 176726106
• Molecular Formula: C24H28ClF3N6O
• Molecular Weight: 508.98 g/mol
• Exact Mass: 508.20
• IUPAC Name: N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(4-ethylpiperazin-1-yl)-7-methoxyquinazolin-4-amine
• SMILES: CCN1CCN(c2cc3c(NC(C)c4cc(N)cc(C(F)(F)F)c4)nc(Cl)nc3cc2OC)CC1
• InChI: InChI=1S/C24H28ClF3N6O/c1-4-33-5-7-34(8-6-33)20-12-18-19(13-21(20)35-3)31-23(25)32-22(18)30-14(2)15-9-16(24(26,27)28)11-17(29)10-15/h9-14H,4-8,29H2,1-3H3,(H,30,31,32)
• InChIKey: LYNXDIPIJCCQSJ-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 79.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.98
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(4-ethylpiperazin-1-yl)-7-methoxyquinazolin-4-amine?

The IUPAC name of N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(4-ethylpiperazin-1-yl)-7-methoxyquinazolin-4-amine (CID 176726106) is N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(4-ethylpiperazin-1-yl)-7-methoxyquinazolin-4-amine.

What is the SMILES notation for N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(4-ethylpiperazin-1-yl)-7-methoxyquinazolin-4-amine?

The canonical SMILES for N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(4-ethylpiperazin-1-yl)-7-methoxyquinazolin-4-amine is CCN1CCN(c2cc3c(NC(C)c4cc(N)cc(C(F)(F)F)c4)nc(Cl)nc3cc2OC)CC1.

What is the InChIKey of N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(4-ethylpiperazin-1-yl)-7-methoxyquinazolin-4-amine?

The InChIKey is LYNXDIPIJCCQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClF3N6O/c1-4-33-5-7-34(8-6-33)20-12-18-19(13-21(20)35-3)31-23(25)32-22(18)30-14(2)15-9-16(24(26,27)28)11-17(29)10-15/h9-14H,4-8,29H2,1-3H3,(H,30,31,32).

What are the key properties of N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(4-ethylpiperazin-1-yl)-7-methoxyquinazolin-4-amine?

N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(4-ethylpiperazin-1-yl)-7-methoxyquinazolin-4-amine has a molecular weight of 508.98 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(4-ethylpiperazin-1-yl)-7-methoxyquinazolin-4-amine is sourced from PubChem (CID 176726106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).