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

C22H22F2N6O — CID 70702897

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

1-(3,5-difluorophenyl)-3-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]urea (PubChem CID 70702897) has the molecular formula C22H22F2N6O and a molecular weight of 424.46 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-3-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]urea.

Molecular Properties

• Compound Name: 1-(3,5-difluorophenyl)-3-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]urea
• PubChem CID: 70702897
• Molecular Formula: C22H22F2N6O
• Molecular Weight: 424.46 g/mol
• Exact Mass: 424.18
• IUPAC Name: 1-(3,5-difluorophenyl)-3-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]urea
• SMILES: Cc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)Nc3cc(F)cc(F)c3)cc2)n1
• InChI: InChI=1S/C22H22F2N6O/c1-14-10-20(30-8-2-3-9-30)29-21(25-14)26-17-4-6-18(7-5-17)27-22(31)28-19-12-15(23)11-16(24)13-19/h4-7,10-13H,2-3,8-9H2,1H3,(H,25,26,29)(H2,27,28,31)
• InChIKey: KHMMHZTWTKHVPE-UHFFFAOYSA-N
• XLogP: 5.05
• 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	424.46
LogP ≤ 5	5.05
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-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]urea?

The IUPAC name of 1-(3,5-difluorophenyl)-3-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]urea (CID 70702897) is 1-(3,5-difluorophenyl)-3-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]urea.

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

The canonical SMILES for 1-(3,5-difluorophenyl)-3-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]urea is Cc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)Nc3cc(F)cc(F)c3)cc2)n1.

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

The InChIKey is KHMMHZTWTKHVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6O/c1-14-10-20(30-8-2-3-9-30)29-21(25-14)26-17-4-6-18(7-5-17)27-22(31)28-19-12-15(23)11-16(24)13-19/h4-7,10-13H,2-3,8-9H2,1H3,(H,25,26,29)(H2,27,28,31).

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

1-(3,5-difluorophenyl)-3-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]urea has a molecular weight of 424.46 g/mol, XLogP of 5.05, 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-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]urea is sourced from PubChem (CID 70702897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).