5-[[(2S)-1-[2-[4-(5-tert-butylpyrimidin-2-yl)piperazin-1-yl]sulfonylethoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one

C22H36F3N7O4S — CID 154826458

About 5-[[(2S)-1-[2-[4-(5-tert-butylpyrimidin-2-yl)piperazin-1-yl]sulfonylethoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one

5-[[(2S)-1-[2-[4-(5-tert-butylpyrimidin-2-yl)piperazin-1-yl]sulfonylethoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one (PubChem CID 154826458) has the molecular formula C22H36F3N7O4S and a molecular weight of 551.64 g/mol. Its IUPAC name is 5-[[(2S)-1-[2-[4-(5-tert-butylpyrimidin-2-yl)piperazin-1-yl]sulfonylethoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one.

Molecular Properties

• Compound Name: 5-[[(2S)-1-[2-[4-(5-tert-butylpyrimidin-2-yl)piperazin-1-yl]sulfonylethoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one
• PubChem CID: 154826458
• Molecular Formula: C22H36F3N7O4S
• Molecular Weight: 551.64 g/mol
• Exact Mass: 551.25
• IUPAC Name: 5-[[(2S)-1-[2-[4-(5-tert-butylpyrimidin-2-yl)piperazin-1-yl]sulfonylethoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one
• SMILES: C[C@@H](COCCS(=O)(=O)N1CCN(c2ncc(C(C)(C)C)cn2)CC1)NC1CNNC(=O)C1C(F)(F)F
• InChI: InChI=1S/C22H36F3N7O4S/c1-15(29-17-13-28-30-19(33)18(17)22(23,24)25)14-36-9-10-37(34,35)32-7-5-31(6-8-32)20-26-11-16(12-27-20)21(2,3)4/h11-12,15,17-18,28-29H,5-10,13-14H2,1-4H3,(H,30,33)/t15-,17?,18?/m0/s1
• InChIKey: WRTRABDRNVXYJG-ZLPCBKJTSA-N
• XLogP: 0.40
• TPSA: 128.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-1-[2-[4-(5-tert-butylpyrimidin-2-yl)piperazin-1-yl]sulfonylethoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one?

The IUPAC name of 5-[[(2S)-1-[2-[4-(5-tert-butylpyrimidin-2-yl)piperazin-1-yl]sulfonylethoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one (CID 154826458) is 5-[[(2S)-1-[2-[4-(5-tert-butylpyrimidin-2-yl)piperazin-1-yl]sulfonylethoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one.

What is the SMILES notation for 5-[[(2S)-1-[2-[4-(5-tert-butylpyrimidin-2-yl)piperazin-1-yl]sulfonylethoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one?

The canonical SMILES for 5-[[(2S)-1-[2-[4-(5-tert-butylpyrimidin-2-yl)piperazin-1-yl]sulfonylethoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one is C[C@@H](COCCS(=O)(=O)N1CCN(c2ncc(C(C)(C)C)cn2)CC1)NC1CNNC(=O)C1C(F)(F)F.

What is the InChIKey of 5-[[(2S)-1-[2-[4-(5-tert-butylpyrimidin-2-yl)piperazin-1-yl]sulfonylethoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one?

The InChIKey is WRTRABDRNVXYJG-ZLPCBKJTSA-N. The full InChI is InChI=1S/C22H36F3N7O4S/c1-15(29-17-13-28-30-19(33)18(17)22(23,24)25)14-36-9-10-37(34,35)32-7-5-31(6-8-32)20-26-11-16(12-27-20)21(2,3)4/h11-12,15,17-18,28-29H,5-10,13-14H2,1-4H3,(H,30,33)/t15-,17?,18?/m0/s1.

What are the key properties of 5-[[(2S)-1-[2-[4-(5-tert-butylpyrimidin-2-yl)piperazin-1-yl]sulfonylethoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one?

5-[[(2S)-1-[2-[4-(5-tert-butylpyrimidin-2-yl)piperazin-1-yl]sulfonylethoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one has a molecular weight of 551.64 g/mol, XLogP of 0.40, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2S)-1-[2-[4-(5-tert-butylpyrimidin-2-yl)piperazin-1-yl]sulfonylethoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one is sourced from PubChem (CID 154826458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).