1-[3-[[2-(4-methylpiperazin-1-yl)-6-(2-sulfanylpropan-2-yl)pyrimidin-4-yl]amino]azetidin-1-yl]ethanone

C17H28N6OS — CID 144986545

About 1-[3-[[2-(4-methylpiperazin-1-yl)-6-(2-sulfanylpropan-2-yl)pyrimidin-4-yl]amino]azetidin-1-yl]ethanone

1-[3-[[2-(4-methylpiperazin-1-yl)-6-(2-sulfanylpropan-2-yl)pyrimidin-4-yl]amino]azetidin-1-yl]ethanone (PubChem CID 144986545) has the molecular formula C17H28N6OS and a molecular weight of 364.52 g/mol. Its IUPAC name is 1-[3-[[2-(4-methylpiperazin-1-yl)-6-(2-sulfanylpropan-2-yl)pyrimidin-4-yl]amino]azetidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[[2-(4-methylpiperazin-1-yl)-6-(2-sulfanylpropan-2-yl)pyrimidin-4-yl]amino]azetidin-1-yl]ethanone
• PubChem CID: 144986545
• Molecular Formula: C17H28N6OS
• Molecular Weight: 364.52 g/mol
• Exact Mass: 364.20
• IUPAC Name: 1-[3-[[2-(4-methylpiperazin-1-yl)-6-(2-sulfanylpropan-2-yl)pyrimidin-4-yl]amino]azetidin-1-yl]ethanone
• SMILES: CC(=O)N1CC(Nc2cc(C(C)(C)S)nc(N3CCN(C)CC3)n2)C1
• InChI: InChI=1S/C17H28N6OS/c1-12(24)23-10-13(11-23)18-15-9-14(17(2,3)25)19-16(20-15)22-7-5-21(4)6-8-22/h9,13,25H,5-8,10-11H2,1-4H3,(H,18,19,20)
• InChIKey: CXCNSROWHPQIIM-UHFFFAOYSA-N
• XLogP: 1.04
• TPSA: 64.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.52
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-(4-methylpiperazin-1-yl)-6-(2-sulfanylpropan-2-yl)pyrimidin-4-yl]amino]azetidin-1-yl]ethanone?

The IUPAC name of 1-[3-[[2-(4-methylpiperazin-1-yl)-6-(2-sulfanylpropan-2-yl)pyrimidin-4-yl]amino]azetidin-1-yl]ethanone (CID 144986545) is 1-[3-[[2-(4-methylpiperazin-1-yl)-6-(2-sulfanylpropan-2-yl)pyrimidin-4-yl]amino]azetidin-1-yl]ethanone.

What is the SMILES notation for 1-[3-[[2-(4-methylpiperazin-1-yl)-6-(2-sulfanylpropan-2-yl)pyrimidin-4-yl]amino]azetidin-1-yl]ethanone?

The canonical SMILES for 1-[3-[[2-(4-methylpiperazin-1-yl)-6-(2-sulfanylpropan-2-yl)pyrimidin-4-yl]amino]azetidin-1-yl]ethanone is CC(=O)N1CC(Nc2cc(C(C)(C)S)nc(N3CCN(C)CC3)n2)C1.

What is the InChIKey of 1-[3-[[2-(4-methylpiperazin-1-yl)-6-(2-sulfanylpropan-2-yl)pyrimidin-4-yl]amino]azetidin-1-yl]ethanone?

The InChIKey is CXCNSROWHPQIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6OS/c1-12(24)23-10-13(11-23)18-15-9-14(17(2,3)25)19-16(20-15)22-7-5-21(4)6-8-22/h9,13,25H,5-8,10-11H2,1-4H3,(H,18,19,20).

What are the key properties of 1-[3-[[2-(4-methylpiperazin-1-yl)-6-(2-sulfanylpropan-2-yl)pyrimidin-4-yl]amino]azetidin-1-yl]ethanone?

1-[3-[[2-(4-methylpiperazin-1-yl)-6-(2-sulfanylpropan-2-yl)pyrimidin-4-yl]amino]azetidin-1-yl]ethanone has a molecular weight of 364.52 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[2-(4-methylpiperazin-1-yl)-6-(2-sulfanylpropan-2-yl)pyrimidin-4-yl]amino]azetidin-1-yl]ethanone is sourced from PubChem (CID 144986545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).