5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[1-(1-methylpiperidin-4-yl)imidazol-4-yl]pyrimidin-2-amine

C22H26F2N6O2 — CID 122605480

About 5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[1-(1-methylpiperidin-4-yl)imidazol-4-yl]pyrimidin-2-amine

5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[1-(1-methylpiperidin-4-yl)imidazol-4-yl]pyrimidin-2-amine (PubChem CID 122605480) has the molecular formula C22H26F2N6O2 and a molecular weight of 444.49 g/mol. Its IUPAC name is 5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[1-(1-methylpiperidin-4-yl)imidazol-4-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[1-(1-methylpiperidin-4-yl)imidazol-4-yl]pyrimidin-2-amine
• PubChem CID: 122605480
• Molecular Formula: C22H26F2N6O2
• Molecular Weight: 444.49 g/mol
• Exact Mass: 444.21
• IUPAC Name: 5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[1-(1-methylpiperidin-4-yl)imidazol-4-yl]pyrimidin-2-amine
• SMILES: COc1cc(C)c(F)c(COc2cnc(Nc3cn(C4CCN(C)CC4)cn3)nc2)c1F
• InChI: InChI=1S/C22H26F2N6O2/c1-14-8-18(31-3)21(24)17(20(14)23)12-32-16-9-25-22(26-10-16)28-19-11-30(13-27-19)15-4-6-29(2)7-5-15/h8-11,13,15H,4-7,12H2,1-3H3,(H,25,26,28)
• InChIKey: GSJOQFJSNTZUJT-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 77.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.49
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[1-(1-methylpiperidin-4-yl)imidazol-4-yl]pyrimidin-2-amine?

The IUPAC name of 5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[1-(1-methylpiperidin-4-yl)imidazol-4-yl]pyrimidin-2-amine (CID 122605480) is 5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[1-(1-methylpiperidin-4-yl)imidazol-4-yl]pyrimidin-2-amine.

What is the SMILES notation for 5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[1-(1-methylpiperidin-4-yl)imidazol-4-yl]pyrimidin-2-amine?

The canonical SMILES for 5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[1-(1-methylpiperidin-4-yl)imidazol-4-yl]pyrimidin-2-amine is COc1cc(C)c(F)c(COc2cnc(Nc3cn(C4CCN(C)CC4)cn3)nc2)c1F.

What is the InChIKey of 5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[1-(1-methylpiperidin-4-yl)imidazol-4-yl]pyrimidin-2-amine?

The InChIKey is GSJOQFJSNTZUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N6O2/c1-14-8-18(31-3)21(24)17(20(14)23)12-32-16-9-25-22(26-10-16)28-19-11-30(13-27-19)15-4-6-29(2)7-5-15/h8-11,13,15H,4-7,12H2,1-3H3,(H,25,26,28).

What are the key properties of 5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[1-(1-methylpiperidin-4-yl)imidazol-4-yl]pyrimidin-2-amine?

5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[1-(1-methylpiperidin-4-yl)imidazol-4-yl]pyrimidin-2-amine has a molecular weight of 444.49 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[1-(1-methylpiperidin-4-yl)imidazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 122605480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).