1-[3-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]sulfanylphenyl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea

C29H25F3N6O4S — CID 121479954

About 1-[3-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]sulfanylphenyl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea

1-[3-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]sulfanylphenyl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea (PubChem CID 121479954) has the molecular formula C29H25F3N6O4S and a molecular weight of 610.62 g/mol. Its IUPAC name is 1-[3-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]sulfanylphenyl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[3-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]sulfanylphenyl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea
• PubChem CID: 121479954
• Molecular Formula: C29H25F3N6O4S
• Molecular Weight: 610.62 g/mol
• Exact Mass: 610.16
• IUPAC Name: 1-[3-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]sulfanylphenyl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea
• SMILES: COCCOc1cc2ncnc(Sc3cccc(NC(=O)Nc4cc(C(F)(F)F)nn4-c4ccccc4)c3)c2cc1OC
• InChI: InChI=1S/C29H25F3N6O4S/c1-40-11-12-42-24-15-22-21(14-23(24)41-2)27(34-17-33-22)43-20-10-6-7-18(13-20)35-28(39)36-26-16-25(29(30,31)32)37-38(26)19-8-4-3-5-9-19/h3-10,13-17H,11-12H2,1-2H3,(H2,35,36,39)
• InChIKey: QMGSECKEMJRJFC-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 112.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.62
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]sulfanylphenyl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea?

The IUPAC name of 1-[3-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]sulfanylphenyl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea (CID 121479954) is 1-[3-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]sulfanylphenyl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea.

What is the SMILES notation for 1-[3-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]sulfanylphenyl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea?

The canonical SMILES for 1-[3-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]sulfanylphenyl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea is COCCOc1cc2ncnc(Sc3cccc(NC(=O)Nc4cc(C(F)(F)F)nn4-c4ccccc4)c3)c2cc1OC.

What is the InChIKey of 1-[3-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]sulfanylphenyl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea?

The InChIKey is QMGSECKEMJRJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N6O4S/c1-40-11-12-42-24-15-22-21(14-23(24)41-2)27(34-17-33-22)43-20-10-6-7-18(13-20)35-28(39)36-26-16-25(29(30,31)32)37-38(26)19-8-4-3-5-9-19/h3-10,13-17H,11-12H2,1-2H3,(H2,35,36,39).

What are the key properties of 1-[3-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]sulfanylphenyl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea?

1-[3-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]sulfanylphenyl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea has a molecular weight of 610.62 g/mol, XLogP of 6.66, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]sulfanylphenyl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea is sourced from PubChem (CID 121479954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).