4-[[(2S)-1-[2-[4-(5-tert-butylpyrimidin-2-yl)piperazin-1-yl]sulfanylethoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one

C22H32F3N7O2S — CID 153358181

About 4-[[(2S)-1-[2-[4-(5-tert-butylpyrimidin-2-yl)piperazin-1-yl]sulfanylethoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[[(2S)-1-[2-[4-(5-tert-butylpyrimidin-2-yl)piperazin-1-yl]sulfanylethoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 153358181) has the molecular formula C22H32F3N7O2S and a molecular weight of 515.61 g/mol. Its IUPAC name is 4-[[(2S)-1-[2-[4-(5-tert-butylpyrimidin-2-yl)piperazin-1-yl]sulfanylethoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 4-[[(2S)-1-[2-[4-(5-tert-butylpyrimidin-2-yl)piperazin-1-yl]sulfanylethoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
• PubChem CID: 153358181
• Molecular Formula: C22H32F3N7O2S
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.23
• IUPAC Name: 4-[[(2S)-1-[2-[4-(5-tert-butylpyrimidin-2-yl)piperazin-1-yl]sulfanylethoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
• SMILES: C[C@@H](COCCSN1CCN(c2ncc(C(C)(C)C)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C22H32F3N7O2S/c1-15(29-17-13-28-30-19(33)18(17)22(23,24)25)14-34-9-10-35-32-7-5-31(6-8-32)20-26-11-16(12-27-20)21(2,3)4/h11-13,15H,5-10,14H2,1-4H3,(H2,29,30,33)/t15-/m0/s1
• InChIKey: DJUAMQXPSQJVRQ-HNNXBMFYSA-N
• XLogP: 3.16
• TPSA: 99.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-[2-[4-(5-tert-butylpyrimidin-2-yl)piperazin-1-yl]sulfanylethoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The IUPAC name of 4-[[(2S)-1-[2-[4-(5-tert-butylpyrimidin-2-yl)piperazin-1-yl]sulfanylethoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 153358181) is 4-[[(2S)-1-[2-[4-(5-tert-butylpyrimidin-2-yl)piperazin-1-yl]sulfanylethoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one.

What is the SMILES notation for 4-[[(2S)-1-[2-[4-(5-tert-butylpyrimidin-2-yl)piperazin-1-yl]sulfanylethoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The canonical SMILES for 4-[[(2S)-1-[2-[4-(5-tert-butylpyrimidin-2-yl)piperazin-1-yl]sulfanylethoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one is C[C@@H](COCCSN1CCN(c2ncc(C(C)(C)C)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F.

What is the InChIKey of 4-[[(2S)-1-[2-[4-(5-tert-butylpyrimidin-2-yl)piperazin-1-yl]sulfanylethoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The InChIKey is DJUAMQXPSQJVRQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H32F3N7O2S/c1-15(29-17-13-28-30-19(33)18(17)22(23,24)25)14-34-9-10-35-32-7-5-31(6-8-32)20-26-11-16(12-27-20)21(2,3)4/h11-13,15H,5-10,14H2,1-4H3,(H2,29,30,33)/t15-/m0/s1.

What are the key properties of 4-[[(2S)-1-[2-[4-(5-tert-butylpyrimidin-2-yl)piperazin-1-yl]sulfanylethoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

4-[[(2S)-1-[2-[4-(5-tert-butylpyrimidin-2-yl)piperazin-1-yl]sulfanylethoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 515.61 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-1-[2-[4-(5-tert-butylpyrimidin-2-yl)piperazin-1-yl]sulfanylethoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 153358181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).