1-[4-[[4-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C25H23F3N8O — CID 118888845

About 1-[4-[[4-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-[[4-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 118888845) has the molecular formula C25H23F3N8O and a molecular weight of 508.51 g/mol. Its IUPAC name is 1-[4-[[4-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[[4-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 118888845
• Molecular Formula: C25H23F3N8O
• Molecular Weight: 508.51 g/mol
• Exact Mass: 508.19
• IUPAC Name: 1-[4-[[4-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: O=C(Nc1ccc(Nc2nccc(Nc3cc(C4CCC4)[nH]n3)n2)cc1)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C25H23F3N8O/c26-25(27,28)16-5-2-6-19(13-16)32-24(37)31-18-9-7-17(8-10-18)30-23-29-12-11-21(34-23)33-22-14-20(35-36-22)15-3-1-4-15/h2,5-15H,1,3-4H2,(H2,31,32,37)(H3,29,30,33,34,35,36)
• InChIKey: VZHJJFYMTSVKOY-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 119.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.51
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-[[4-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 118888845) is 1-[4-[[4-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[4-[[4-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[4-[[4-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(Nc2nccc(Nc3cc(C4CCC4)[nH]n3)n2)cc1)Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of 1-[4-[[4-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is VZHJJFYMTSVKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N8O/c26-25(27,28)16-5-2-6-19(13-16)32-24(37)31-18-9-7-17(8-10-18)30-23-29-12-11-21(34-23)33-22-14-20(35-36-22)15-3-1-4-15/h2,5-15H,1,3-4H2,(H2,31,32,37)(H3,29,30,33,34,35,36).

What are the key properties of 1-[4-[[4-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

1-[4-[[4-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 508.51 g/mol, XLogP of 6.62, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 118888845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).