2-[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]propan-2-ol

C22H25F3N8O — CID 139357769

About 2-[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]propan-2-ol

2-[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]propan-2-ol (PubChem CID 139357769) has the molecular formula C22H25F3N8O and a molecular weight of 474.49 g/mol. Its IUPAC name is 2-[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]propan-2-ol
• PubChem CID: 139357769
• Molecular Formula: C22H25F3N8O
• Molecular Weight: 474.49 g/mol
• Exact Mass: 474.21
• IUPAC Name: 2-[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]propan-2-ol
• SMILES: [H]/N=C/C(=C\N)C1CC(C(C)(C)O)CN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1
• InChI: InChI=1S/C22H25F3N8O/c1-21(2,34)15-5-13(14(6-26)7-27)10-32(11-15)18-3-4-28-20(31-18)16-8-30-19-9-29-17(12-33(16)19)22(23,24)25/h3-4,6-9,12-13,15,26,34H,5,10-11,27H2,1-2H3/b14-7+,26-6+
• InChIKey: OJQDGUTUXBGFGB-GWKZHCINSA-N
• XLogP: 2.91
• TPSA: 129.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.49
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	3
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 2-[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]propan-2-ol?

The IUPAC name of 2-[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]propan-2-ol (CID 139357769) is 2-[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]propan-2-ol.

What is the SMILES notation for 2-[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]propan-2-ol?

The canonical SMILES for 2-[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]propan-2-ol is [H]/N=C/C(=C\N)C1CC(C(C)(C)O)CN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1.

What is the InChIKey of 2-[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]propan-2-ol?

The InChIKey is OJQDGUTUXBGFGB-GWKZHCINSA-N. The full InChI is InChI=1S/C22H25F3N8O/c1-21(2,34)15-5-13(14(6-26)7-27)10-32(11-15)18-3-4-28-20(31-18)16-8-30-19-9-29-17(12-33(16)19)22(23,24)25/h3-4,6-9,12-13,15,26,34H,5,10-11,27H2,1-2H3/b14-7+,26-6+.

What are the key properties of 2-[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]propan-2-ol?

2-[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]propan-2-ol has a molecular weight of 474.49 g/mol, XLogP of 2.91, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]propan-2-ol is sourced from PubChem (CID 139357769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).