1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-5-[6-(1,3-oxazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea

C22H22FN7O3 — CID 68791388

About 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-5-[6-(1,3-oxazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea

1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-5-[6-(1,3-oxazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 68791388) has the molecular formula C22H22FN7O3 and a molecular weight of 451.46 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-5-[6-(1,3-oxazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

• Compound Name: 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-5-[6-(1,3-oxazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea
• PubChem CID: 68791388
• Molecular Formula: C22H22FN7O3
• Molecular Weight: 451.46 g/mol
• Exact Mass: 451.18
• IUPAC Name: 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-5-[6-(1,3-oxazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea
• SMILES: Cn1nc(C(C)(C)C)cc1NC(=O)Nc1cc(Oc2cc(-c3cocn3)ncn2)ccc1F
• InChI: InChI=1S/C22H22FN7O3/c1-22(2,3)18-9-19(30(4)29-18)28-21(31)27-15-7-13(5-6-14(15)23)33-20-8-16(24-11-25-20)17-10-32-12-26-17/h5-12H,1-4H3,(H2,27,28,31)
• InChIKey: CQSXAPRQOSHYOK-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 119.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.46
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-5-[6-(1,3-oxazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea?

The IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-5-[6-(1,3-oxazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea (CID 68791388) is 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-5-[6-(1,3-oxazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea.

What is the SMILES notation for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-5-[6-(1,3-oxazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea?

The canonical SMILES for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-5-[6-(1,3-oxazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea is Cn1nc(C(C)(C)C)cc1NC(=O)Nc1cc(Oc2cc(-c3cocn3)ncn2)ccc1F.

What is the InChIKey of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-5-[6-(1,3-oxazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea?

The InChIKey is CQSXAPRQOSHYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O3/c1-22(2,3)18-9-19(30(4)29-18)28-21(31)27-15-7-13(5-6-14(15)23)33-20-8-16(24-11-25-20)17-10-32-12-26-17/h5-12H,1-4H3,(H2,27,28,31).

What are the key properties of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-5-[6-(1,3-oxazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea?

1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-5-[6-(1,3-oxazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 451.46 g/mol, XLogP of 4.74, 5 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-methylpyrazol-5-yl)-3-[2-fluoro-5-[6-(1,3-oxazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 68791388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).