1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[5-(6,7-dimethoxyquinazolin-4-yl)oxy-2-fluorophenyl]urea

C30H29FN6O4 — CID 58267783

About 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[5-(6,7-dimethoxyquinazolin-4-yl)oxy-2-fluorophenyl]urea

1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[5-(6,7-dimethoxyquinazolin-4-yl)oxy-2-fluorophenyl]urea (PubChem CID 58267783) has the molecular formula C30H29FN6O4 and a molecular weight of 556.60 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[5-(6,7-dimethoxyquinazolin-4-yl)oxy-2-fluorophenyl]urea.

Molecular Properties

• Compound Name: 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[5-(6,7-dimethoxyquinazolin-4-yl)oxy-2-fluorophenyl]urea
• PubChem CID: 58267783
• Molecular Formula: C30H29FN6O4
• Molecular Weight: 556.60 g/mol
• Exact Mass: 556.22
• IUPAC Name: 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[5-(6,7-dimethoxyquinazolin-4-yl)oxy-2-fluorophenyl]urea
• SMILES: COc1cc2ncnc(Oc3ccc(F)c(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccccc4)c3)c2cc1OC
• InChI: InChI=1S/C30H29FN6O4/c1-30(2,3)26-16-27(37(36-26)18-9-7-6-8-10-18)35-29(38)34-23-13-19(11-12-21(23)31)41-28-20-14-24(39-4)25(40-5)15-22(20)32-17-33-28/h6-17H,1-5H3,(H2,34,35,38)
• InChIKey: AKIBFWUTIPMKRG-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 112.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.60
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[5-(6,7-dimethoxyquinazolin-4-yl)oxy-2-fluorophenyl]urea?

The IUPAC name of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[5-(6,7-dimethoxyquinazolin-4-yl)oxy-2-fluorophenyl]urea (CID 58267783) is 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[5-(6,7-dimethoxyquinazolin-4-yl)oxy-2-fluorophenyl]urea.

What is the SMILES notation for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[5-(6,7-dimethoxyquinazolin-4-yl)oxy-2-fluorophenyl]urea?

The canonical SMILES for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[5-(6,7-dimethoxyquinazolin-4-yl)oxy-2-fluorophenyl]urea is COc1cc2ncnc(Oc3ccc(F)c(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccccc4)c3)c2cc1OC.

What is the InChIKey of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[5-(6,7-dimethoxyquinazolin-4-yl)oxy-2-fluorophenyl]urea?

The InChIKey is AKIBFWUTIPMKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN6O4/c1-30(2,3)26-16-27(37(36-26)18-9-7-6-8-10-18)35-29(38)34-23-13-19(11-12-21(23)31)41-28-20-14-24(39-4)25(40-5)15-22(20)32-17-33-28/h6-17H,1-5H3,(H2,34,35,38).

What are the key properties of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[5-(6,7-dimethoxyquinazolin-4-yl)oxy-2-fluorophenyl]urea?

1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[5-(6,7-dimethoxyquinazolin-4-yl)oxy-2-fluorophenyl]urea has a molecular weight of 556.60 g/mol, XLogP of 6.71, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[5-(6,7-dimethoxyquinazolin-4-yl)oxy-2-fluorophenyl]urea is sourced from PubChem (CID 58267783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).