1-[2-[4-(5-methoxypyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyrazol-1-yl-4-(trifluoromethyl)phenyl]urea

C28H20F3N9O3 — CID 118596698

About 1-[2-[4-(5-methoxypyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyrazol-1-yl-4-(trifluoromethyl)phenyl]urea

1-[2-[4-(5-methoxypyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyrazol-1-yl-4-(trifluoromethyl)phenyl]urea (PubChem CID 118596698) has the molecular formula C28H20F3N9O3 and a molecular weight of 587.52 g/mol. Its IUPAC name is 1-[2-[4-(5-methoxypyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyrazol-1-yl-4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-[4-(5-methoxypyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyrazol-1-yl-4-(trifluoromethyl)phenyl]urea
• PubChem CID: 118596698
• Molecular Formula: C28H20F3N9O3
• Molecular Weight: 587.52 g/mol
• Exact Mass: 587.16
• IUPAC Name: 1-[2-[4-(5-methoxypyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyrazol-1-yl-4-(trifluoromethyl)phenyl]urea
• SMILES: COc1ccn2ncc(-c3ccc(Oc4ncc(NC(=O)Nc5ccc(C(F)(F)F)cc5-n5cccn5)cn4)cc3)c2n1
• InChI: InChI=1S/C28H20F3N9O3/c1-42-24-9-12-40-25(38-24)21(16-35-40)17-3-6-20(7-4-17)43-27-32-14-19(15-33-27)36-26(41)37-22-8-5-18(28(29,30)31)13-23(22)39-11-2-10-34-39/h2-16H,1H3,(H2,36,37,41)
• InChIKey: KEUNBCZLKFCXCT-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 133.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.52
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(5-methoxypyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyrazol-1-yl-4-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[2-[4-(5-methoxypyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyrazol-1-yl-4-(trifluoromethyl)phenyl]urea (CID 118596698) is 1-[2-[4-(5-methoxypyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyrazol-1-yl-4-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[2-[4-(5-methoxypyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyrazol-1-yl-4-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[2-[4-(5-methoxypyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyrazol-1-yl-4-(trifluoromethyl)phenyl]urea is COc1ccn2ncc(-c3ccc(Oc4ncc(NC(=O)Nc5ccc(C(F)(F)F)cc5-n5cccn5)cn4)cc3)c2n1.

What is the InChIKey of 1-[2-[4-(5-methoxypyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyrazol-1-yl-4-(trifluoromethyl)phenyl]urea?

The InChIKey is KEUNBCZLKFCXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F3N9O3/c1-42-24-9-12-40-25(38-24)21(16-35-40)17-3-6-20(7-4-17)43-27-32-14-19(15-33-27)36-26(41)37-22-8-5-18(28(29,30)31)13-23(22)39-11-2-10-34-39/h2-16H,1H3,(H2,36,37,41).

What are the key properties of 1-[2-[4-(5-methoxypyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyrazol-1-yl-4-(trifluoromethyl)phenyl]urea?

1-[2-[4-(5-methoxypyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyrazol-1-yl-4-(trifluoromethyl)phenyl]urea has a molecular weight of 587.52 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(5-methoxypyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyrazol-1-yl-4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 118596698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).