2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]-N-[(3-methylphenyl)methyl]acetamide

C27H32FN5O2 — CID 58190300

About 2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]-N-[(3-methylphenyl)methyl]acetamide

2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]-N-[(3-methylphenyl)methyl]acetamide (PubChem CID 58190300) has the molecular formula C27H32FN5O2 and a molecular weight of 477.58 g/mol. Its IUPAC name is 2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]-N-[(3-methylphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]-N-[(3-methylphenyl)methyl]acetamide
• PubChem CID: 58190300
• Molecular Formula: C27H32FN5O2
• Molecular Weight: 477.58 g/mol
• Exact Mass: 477.25
• IUPAC Name: 2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]-N-[(3-methylphenyl)methyl]acetamide
• SMILES: Cc1cccc(CNC(=O)Cc2ncc(-c3ccc(OCCN4CCN(C)CC4)cc3F)cn2)c1
• InChI: InChI=1S/C27H32FN5O2/c1-20-4-3-5-21(14-20)17-31-27(34)16-26-29-18-22(19-30-26)24-7-6-23(15-25(24)28)35-13-12-33-10-8-32(2)9-11-33/h3-7,14-15,18-19H,8-13,16-17H2,1-2H3,(H,31,34)
• InChIKey: VJXRDYUYASBRDK-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.58
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]-N-[(3-methylphenyl)methyl]acetamide?

The IUPAC name of 2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]-N-[(3-methylphenyl)methyl]acetamide (CID 58190300) is 2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]-N-[(3-methylphenyl)methyl]acetamide.

What is the SMILES notation for 2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]-N-[(3-methylphenyl)methyl]acetamide?

The canonical SMILES for 2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]-N-[(3-methylphenyl)methyl]acetamide is Cc1cccc(CNC(=O)Cc2ncc(-c3ccc(OCCN4CCN(C)CC4)cc3F)cn2)c1.

What is the InChIKey of 2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]-N-[(3-methylphenyl)methyl]acetamide?

The InChIKey is VJXRDYUYASBRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O2/c1-20-4-3-5-21(14-20)17-31-27(34)16-26-29-18-22(19-30-26)24-7-6-23(15-25(24)28)35-13-12-33-10-8-32(2)9-11-33/h3-7,14-15,18-19H,8-13,16-17H2,1-2H3,(H,31,34).

What are the key properties of 2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]-N-[(3-methylphenyl)methyl]acetamide?

2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]-N-[(3-methylphenyl)methyl]acetamide has a molecular weight of 477.58 g/mol, XLogP of 3.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]-N-[(3-methylphenyl)methyl]acetamide is sourced from PubChem (CID 58190300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).