1-(3-fluoro-4-methoxyphenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea

C25H23FN6O3 — CID 58587973

About 1-(3-fluoro-4-methoxyphenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea

1-(3-fluoro-4-methoxyphenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea (PubChem CID 58587973) has the molecular formula C25H23FN6O3 and a molecular weight of 474.50 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxyphenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-(3-fluoro-4-methoxyphenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea
• PubChem CID: 58587973
• Molecular Formula: C25H23FN6O3
• Molecular Weight: 474.50 g/mol
• Exact Mass: 474.18
• IUPAC Name: 1-(3-fluoro-4-methoxyphenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea
• SMILES: CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3ccc(OC)c(F)c3)cc2C)n1
• InChI: InChI=1S/C25H23FN6O3/c1-15-13-16(30-25(33)31-17-7-9-22(34-3)19(26)14-17)6-8-21(15)35-23-18(5-4-11-28-23)20-10-12-29-24(27-2)32-20/h4-14H,1-3H3,(H,27,29,32)(H2,30,31,33)
• InChIKey: MJDFNWGBNHDCPB-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 110.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.50
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea?

The IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea (CID 58587973) is 1-(3-fluoro-4-methoxyphenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea.

What is the SMILES notation for 1-(3-fluoro-4-methoxyphenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea?

The canonical SMILES for 1-(3-fluoro-4-methoxyphenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea is CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3ccc(OC)c(F)c3)cc2C)n1.

What is the InChIKey of 1-(3-fluoro-4-methoxyphenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea?

The InChIKey is MJDFNWGBNHDCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O3/c1-15-13-16(30-25(33)31-17-7-9-22(34-3)19(26)14-17)6-8-21(15)35-23-18(5-4-11-28-23)20-10-12-29-24(27-2)32-20/h4-14H,1-3H3,(H,27,29,32)(H2,30,31,33).

What are the key properties of 1-(3-fluoro-4-methoxyphenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea?

1-(3-fluoro-4-methoxyphenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea has a molecular weight of 474.50 g/mol, XLogP of 5.47, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-fluoro-4-methoxyphenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 58587973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).