1-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-(1-hydroxyisoindol-2-yl)ethanone

C29H32FN7O2 — CID 91005138

About 1-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-(1-hydroxyisoindol-2-yl)ethanone

1-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-(1-hydroxyisoindol-2-yl)ethanone (PubChem CID 91005138) has the molecular formula C29H32FN7O2 and a molecular weight of 529.62 g/mol. Its IUPAC name is 1-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-(1-hydroxyisoindol-2-yl)ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-(1-hydroxyisoindol-2-yl)ethanone
• PubChem CID: 91005138
• Molecular Formula: C29H32FN7O2
• Molecular Weight: 529.62 g/mol
• Exact Mass: 529.26
• IUPAC Name: 1-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-(1-hydroxyisoindol-2-yl)ethanone
• SMILES: CN1CCN(c2ncc(-c3cc(F)ccc3N3CCN(C(=O)Cn4cc5ccccc5c4O)CC3)cn2)CC1
• InChI: InChI=1S/C29H32FN7O2/c1-33-8-10-36(11-9-33)29-31-17-22(18-32-29)25-16-23(30)6-7-26(25)34-12-14-35(15-13-34)27(38)20-37-19-21-4-2-3-5-24(21)28(37)39/h2-7,16-19,39H,8-15,20H2,1H3
• InChIKey: DHHCNDKLZBZOEW-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 80.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.62
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-(1-hydroxyisoindol-2-yl)ethanone?

The IUPAC name of 1-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-(1-hydroxyisoindol-2-yl)ethanone (CID 91005138) is 1-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-(1-hydroxyisoindol-2-yl)ethanone.

What is the SMILES notation for 1-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-(1-hydroxyisoindol-2-yl)ethanone?

The canonical SMILES for 1-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-(1-hydroxyisoindol-2-yl)ethanone is CN1CCN(c2ncc(-c3cc(F)ccc3N3CCN(C(=O)Cn4cc5ccccc5c4O)CC3)cn2)CC1.

What is the InChIKey of 1-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-(1-hydroxyisoindol-2-yl)ethanone?

The InChIKey is DHHCNDKLZBZOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN7O2/c1-33-8-10-36(11-9-33)29-31-17-22(18-32-29)25-16-23(30)6-7-26(25)34-12-14-35(15-13-34)27(38)20-37-19-21-4-2-3-5-24(21)28(37)39/h2-7,16-19,39H,8-15,20H2,1H3.

What are the key properties of 1-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-(1-hydroxyisoindol-2-yl)ethanone?

1-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-(1-hydroxyisoindol-2-yl)ethanone has a molecular weight of 529.62 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-(1-hydroxyisoindol-2-yl)ethanone is sourced from PubChem (CID 91005138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).