1-(3,5-difluorophenyl)-3-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]urea

C23H24F2N6O — CID 53048053

About 1-(3,5-difluorophenyl)-3-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]urea

1-(3,5-difluorophenyl)-3-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]urea (PubChem CID 53048053) has the molecular formula C23H24F2N6O and a molecular weight of 438.48 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-3-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]urea.

Molecular Properties

• Compound Name: 1-(3,5-difluorophenyl)-3-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]urea
• PubChem CID: 53048053
• Molecular Formula: C23H24F2N6O
• Molecular Weight: 438.48 g/mol
• Exact Mass: 438.20
• IUPAC Name: 1-(3,5-difluorophenyl)-3-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]urea
• SMILES: Cc1cc(Nc2ccc(NC(=O)Nc3cc(F)cc(F)c3)cc2)nc(N2CCCCC2)n1
• InChI: InChI=1S/C23H24F2N6O/c1-15-11-21(30-22(26-15)31-9-3-2-4-10-31)27-18-5-7-19(8-6-18)28-23(32)29-20-13-16(24)12-17(25)14-20/h5-8,11-14H,2-4,9-10H2,1H3,(H,26,27,30)(H2,28,29,32)
• InChIKey: PFYNHNDKFRDMKJ-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 82.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.48
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-3-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]urea?

The IUPAC name of 1-(3,5-difluorophenyl)-3-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]urea (CID 53048053) is 1-(3,5-difluorophenyl)-3-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]urea.

What is the SMILES notation for 1-(3,5-difluorophenyl)-3-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]urea?

The canonical SMILES for 1-(3,5-difluorophenyl)-3-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]urea is Cc1cc(Nc2ccc(NC(=O)Nc3cc(F)cc(F)c3)cc2)nc(N2CCCCC2)n1.

What is the InChIKey of 1-(3,5-difluorophenyl)-3-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]urea?

The InChIKey is PFYNHNDKFRDMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N6O/c1-15-11-21(30-22(26-15)31-9-3-2-4-10-31)27-18-5-7-19(8-6-18)28-23(32)29-20-13-16(24)12-17(25)14-20/h5-8,11-14H,2-4,9-10H2,1H3,(H,26,27,30)(H2,28,29,32).

What are the key properties of 1-(3,5-difluorophenyl)-3-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]urea?

1-(3,5-difluorophenyl)-3-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]urea has a molecular weight of 438.48 g/mol, XLogP of 5.44, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-difluorophenyl)-3-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]urea is sourced from PubChem (CID 53048053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).