(5-fluoro-3-pyridinyl)-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone

C20H26FN7O — CID 122341168

About (5-fluoro-3-pyridinyl)-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone

(5-fluoro-3-pyridinyl)-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 122341168) has the molecular formula C20H26FN7O and a molecular weight of 399.47 g/mol. Its IUPAC name is (5-fluoro-3-pyridinyl)-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (5-fluoro-3-pyridinyl)-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
• PubChem CID: 122341168
• Molecular Formula: C20H26FN7O
• Molecular Weight: 399.47 g/mol
• Exact Mass: 399.22
• IUPAC Name: (5-fluoro-3-pyridinyl)-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
• SMILES: Cc1nc(N2CCN(C)CC2)cc(N2CCN(C(=O)c3cncc(F)c3)CC2)n1
• InChI: InChI=1S/C20H26FN7O/c1-15-23-18(26-5-3-25(2)4-6-26)12-19(24-15)27-7-9-28(10-8-27)20(29)16-11-17(21)14-22-13-16/h11-14H,3-10H2,1-2H3
• InChIKey: PSOOCRPJYLCKLR-UHFFFAOYSA-N
• XLogP: 1.03
• TPSA: 68.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.47
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-3-pyridinyl)-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?

The IUPAC name of (5-fluoro-3-pyridinyl)-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 122341168) is (5-fluoro-3-pyridinyl)-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone.

What is the SMILES notation for (5-fluoro-3-pyridinyl)-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?

The canonical SMILES for (5-fluoro-3-pyridinyl)-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone is Cc1nc(N2CCN(C)CC2)cc(N2CCN(C(=O)c3cncc(F)c3)CC2)n1.

What is the InChIKey of (5-fluoro-3-pyridinyl)-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?

The InChIKey is PSOOCRPJYLCKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN7O/c1-15-23-18(26-5-3-25(2)4-6-26)12-19(24-15)27-7-9-28(10-8-27)20(29)16-11-17(21)14-22-13-16/h11-14H,3-10H2,1-2H3.

What are the key properties of (5-fluoro-3-pyridinyl)-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?

(5-fluoro-3-pyridinyl)-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 399.47 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5-fluoro-3-pyridinyl)-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 122341168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).