1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one

C20H24N6OS — CID 122344891

About 1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one

1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one (PubChem CID 122344891) has the molecular formula C20H24N6OS and a molecular weight of 396.52 g/mol. Its IUPAC name is 1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one
• PubChem CID: 122344891
• Molecular Formula: C20H24N6OS
• Molecular Weight: 396.52 g/mol
• Exact Mass: 396.17
• IUPAC Name: 1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one
• SMILES: Cc1ccn(-c2cc(N3CCN(C(=O)CCc4sccc4C)CC3)ncn2)n1
• InChI: InChI=1S/C20H24N6OS/c1-15-6-12-28-17(15)3-4-20(27)25-10-8-24(9-11-25)18-13-19(22-14-21-18)26-7-5-16(2)23-26/h5-7,12-14H,3-4,8-11H2,1-2H3
• InChIKey: BIVBWLLJFOOAEU-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 67.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.52
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one?

The IUPAC name of 1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one (CID 122344891) is 1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one.

What is the SMILES notation for 1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one?

The canonical SMILES for 1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one is Cc1ccn(-c2cc(N3CCN(C(=O)CCc4sccc4C)CC3)ncn2)n1.

What is the InChIKey of 1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one?

The InChIKey is BIVBWLLJFOOAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6OS/c1-15-6-12-28-17(15)3-4-20(27)25-10-8-24(9-11-25)18-13-19(22-14-21-18)26-7-5-16(2)23-26/h5-7,12-14H,3-4,8-11H2,1-2H3.

What are the key properties of 1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one?

1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one has a molecular weight of 396.52 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one is sourced from PubChem (CID 122344891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).