ethane;(Z)-4-iminobut-2-en-2-amine;3-[4-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine

C25H33F3N8O — CID 153331635

About ethane;(Z)-4-iminobut-2-en-2-amine;3-[4-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine

ethane;(Z)-4-iminobut-2-en-2-amine;3-[4-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine (PubChem CID 153331635) has the molecular formula C25H33F3N8O and a molecular weight of 518.59 g/mol. Its IUPAC name is ethane;(Z)-4-iminobut-2-en-2-amine;3-[4-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine.

Molecular Properties

• Compound Name: ethane;(Z)-4-iminobut-2-en-2-amine;3-[4-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine
• PubChem CID: 153331635
• Molecular Formula: C25H33F3N8O
• Molecular Weight: 518.59 g/mol
• Exact Mass: 518.27
• IUPAC Name: ethane;(Z)-4-iminobut-2-en-2-amine;3-[4-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine
• SMILES: CC.FC(F)(F)c1ccc2ncc(-c3nccc(N4CCN(C5COC5)CC4)n3)n2c1.[H]/N=C/C=C(/C)N
• InChI: InChI=1S/C19H19F3N6O.C4H8N2.C2H6/c20-19(21,22)13-1-2-16-24-9-15(28(16)10-13)18-23-4-3-17(25-18)27-7-5-26(6-8-27)14-11-29-12-14;1-4(6)2-3-5;1-2/h1-4,9-10,14H,5-8,11-12H2;2-3,5H,6H2,1H3;1-2H3/b;4-2-,5-3+
• InChIKey: AFGGAARHTFTRCG-XJFZLBDMSA-N
• XLogP: 3.86
• TPSA: 108.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.59
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;(Z)-4-iminobut-2-en-2-amine;3-[4-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine?

The IUPAC name of ethane;(Z)-4-iminobut-2-en-2-amine;3-[4-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine (CID 153331635) is ethane;(Z)-4-iminobut-2-en-2-amine;3-[4-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine.

What is the SMILES notation for ethane;(Z)-4-iminobut-2-en-2-amine;3-[4-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine?

The canonical SMILES for ethane;(Z)-4-iminobut-2-en-2-amine;3-[4-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine is CC.FC(F)(F)c1ccc2ncc(-c3nccc(N4CCN(C5COC5)CC4)n3)n2c1.[H]/N=C/C=C(/C)N.

What is the InChIKey of ethane;(Z)-4-iminobut-2-en-2-amine;3-[4-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine?

The InChIKey is AFGGAARHTFTRCG-XJFZLBDMSA-N. The full InChI is InChI=1S/C19H19F3N6O.C4H8N2.C2H6/c20-19(21,22)13-1-2-16-24-9-15(28(16)10-13)18-23-4-3-17(25-18)27-7-5-26(6-8-27)14-11-29-12-14;1-4(6)2-3-5;1-2/h1-4,9-10,14H,5-8,11-12H2;2-3,5H,6H2,1H3;1-2H3/b;4-2-,5-3+;.

What are the key properties of ethane;(Z)-4-iminobut-2-en-2-amine;3-[4-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine?

ethane;(Z)-4-iminobut-2-en-2-amine;3-[4-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine has a molecular weight of 518.59 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(Z)-4-iminobut-2-en-2-amine;3-[4-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine is sourced from PubChem (CID 153331635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).