3-(6,7-dimethoxyquinazolin-4-yl)oxyaniline;1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]urea;methane;phenyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]carbamate

C59H48F8N14O9 — CID 162221035

About 3-(6,7-dimethoxyquinazolin-4-yl)oxyaniline;1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]urea;methane;phenyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]carbamate

3-(6,7-dimethoxyquinazolin-4-yl)oxyaniline;1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]urea;methane;phenyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]carbamate (PubChem CID 162221035) has the molecular formula C59H48F8N14O9 and a molecular weight of 1249.11 g/mol. Its IUPAC name is 3-(6,7-dimethoxyquinazolin-4-yl)oxyaniline;1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]urea;methane;phenyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]carbamate.

Molecular Properties

• Compound Name: 3-(6,7-dimethoxyquinazolin-4-yl)oxyaniline;1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]urea;methane;phenyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]carbamate
• PubChem CID: 162221035
• Molecular Formula: C59H48F8N14O9
• Molecular Weight: 1249.11 g/mol
• Exact Mass: 1248.36
• IUPAC Name: 3-(6,7-dimethoxyquinazolin-4-yl)oxyaniline;1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]urea;methane;phenyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]carbamate
• SMILES: C.COc1cc2ncnc(Oc3cccc(N)c3)c2cc1OC.COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(F)(F)F)nn4-c4cncc(F)c4)c3)c2cc1OC.O=C(Nc1cc(C(F)(F)F)nn1-c1cncc(F)c1)Oc1ccccc1
• InChI: InChI=1S/C26H19F4N7O4.C16H10F4N4O2.C16H15N3O3.CH4/c1-39-20-8-18-19(9-21(20)40-2)32-13-33-24(18)41-17-5-3-4-15(7-17)34-25(38)35-23-10-22(26(28,29)30)36-37(23)16-6-14(27)11-31-12-16;17-10-6-11(9-21-8-10)24-14(7-13(23-24)16(18,19)20)22-15(25)26-12-4-2-1-3-5-12;1-20-14-7-12-13(8-15(14)21-2)18-9-19-16(12)22-11-5-3-4-10(17)6-11;/h3-13H,1-2H3,(H2,34,35,38);1-9H,(H,22,25);3-9H,17H2,1-2H3;1H4
• InChIKey: ZUCUQLWRIAKNDT-UHFFFAOYSA-N
• XLogP: 13.52
• TPSA: 273.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1249.11
LogP ≤ 5	13.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(6,7-dimethoxyquinazolin-4-yl)oxyaniline;1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]urea;methane;phenyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]carbamate?

The IUPAC name of 3-(6,7-dimethoxyquinazolin-4-yl)oxyaniline;1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]urea;methane;phenyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]carbamate (CID 162221035) is 3-(6,7-dimethoxyquinazolin-4-yl)oxyaniline;1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]urea;methane;phenyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]carbamate.

What is the SMILES notation for 3-(6,7-dimethoxyquinazolin-4-yl)oxyaniline;1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]urea;methane;phenyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]carbamate?

The canonical SMILES for 3-(6,7-dimethoxyquinazolin-4-yl)oxyaniline;1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]urea;methane;phenyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]carbamate is C.COc1cc2ncnc(Oc3cccc(N)c3)c2cc1OC.COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(F)(F)F)nn4-c4cncc(F)c4)c3)c2cc1OC.O=C(Nc1cc(C(F)(F)F)nn1-c1cncc(F)c1)Oc1ccccc1.

What is the InChIKey of 3-(6,7-dimethoxyquinazolin-4-yl)oxyaniline;1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]urea;methane;phenyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]carbamate?

The InChIKey is ZUCUQLWRIAKNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F4N7O4.C16H10F4N4O2.C16H15N3O3.CH4/c1-39-20-8-18-19(9-21(20)40-2)32-13-33-24(18)41-17-5-3-4-15(7-17)34-25(38)35-23-10-22(26(28,29)30)36-37(23)16-6-14(27)11-31-12-16;17-10-6-11(9-21-8-10)24-14(7-13(23-24)16(18,19)20)22-15(25)26-12-4-2-1-3-5-12;1-20-14-7-12-13(8-15(14)21-2)18-9-19-16(12)22-11-5-3-4-10(17)6-11;/h3-13H,1-2H3,(H2,34,35,38);1-9H,(H,22,25);3-9H,17H2,1-2H3;1H4.

What are the key properties of 3-(6,7-dimethoxyquinazolin-4-yl)oxyaniline;1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]urea;methane;phenyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]carbamate?

3-(6,7-dimethoxyquinazolin-4-yl)oxyaniline;1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]urea;methane;phenyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]carbamate has a molecular weight of 1249.11 g/mol, XLogP of 13.52, 14 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6,7-dimethoxyquinazolin-4-yl)oxyaniline;1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]urea;methane;phenyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]carbamate is sourced from PubChem (CID 162221035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).