1-(3-fluoro-4-methylphenyl)-3-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea

C23H25FN6O — CID 53048031

About 1-(3-fluoro-4-methylphenyl)-3-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea

1-(3-fluoro-4-methylphenyl)-3-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea (PubChem CID 53048031) has the molecular formula C23H25FN6O and a molecular weight of 420.49 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylphenyl)-3-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea.

Molecular Properties

• Compound Name: 1-(3-fluoro-4-methylphenyl)-3-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea
• PubChem CID: 53048031
• Molecular Formula: C23H25FN6O
• Molecular Weight: 420.49 g/mol
• Exact Mass: 420.21
• IUPAC Name: 1-(3-fluoro-4-methylphenyl)-3-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea
• SMILES: Cc1cc(Nc2ccc(NC(=O)Nc3ccc(C)c(F)c3)cc2)nc(N2CCCC2)n1
• InChI: InChI=1S/C23H25FN6O/c1-15-5-6-19(14-20(15)24)28-23(31)27-18-9-7-17(8-10-18)26-21-13-16(2)25-22(29-21)30-11-3-4-12-30/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,25,26,29)(H2,27,28,31)
• InChIKey: NXTJTJBYCUQVDG-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 82.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.49
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methylphenyl)-3-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea?

The IUPAC name of 1-(3-fluoro-4-methylphenyl)-3-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea (CID 53048031) is 1-(3-fluoro-4-methylphenyl)-3-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea.

What is the SMILES notation for 1-(3-fluoro-4-methylphenyl)-3-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea?

The canonical SMILES for 1-(3-fluoro-4-methylphenyl)-3-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea is Cc1cc(Nc2ccc(NC(=O)Nc3ccc(C)c(F)c3)cc2)nc(N2CCCC2)n1.

What is the InChIKey of 1-(3-fluoro-4-methylphenyl)-3-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea?

The InChIKey is NXTJTJBYCUQVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O/c1-15-5-6-19(14-20(15)24)28-23(31)27-18-9-7-17(8-10-18)26-21-13-16(2)25-22(29-21)30-11-3-4-12-30/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,25,26,29)(H2,27,28,31).

What are the key properties of 1-(3-fluoro-4-methylphenyl)-3-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea?

1-(3-fluoro-4-methylphenyl)-3-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea has a molecular weight of 420.49 g/mol, XLogP of 5.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-fluoro-4-methylphenyl)-3-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea is sourced from PubChem (CID 53048031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).