3-[4-[(3R,5R)-3-methyl-5-(3-methylimidazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine

C20H20F3N9 — CID 153418447

About 3-[4-[(3R,5R)-3-methyl-5-(3-methylimidazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine

3-[4-[(3R,5R)-3-methyl-5-(3-methylimidazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine (PubChem CID 153418447) has the molecular formula C20H20F3N9 and a molecular weight of 443.44 g/mol. Its IUPAC name is 3-[4-[(3R,5R)-3-methyl-5-(3-methylimidazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine.

Molecular Properties

• Compound Name: 3-[4-[(3R,5R)-3-methyl-5-(3-methylimidazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
• PubChem CID: 153418447
• Molecular Formula: C20H20F3N9
• Molecular Weight: 443.44 g/mol
• Exact Mass: 443.18
• IUPAC Name: 3-[4-[(3R,5R)-3-methyl-5-(3-methylimidazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
• SMILES: C[C@@H]1CN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C[C@H](c2cncn2C)N1
• InChI: InChI=1S/C20H20F3N9/c1-12-8-31(9-13(28-12)14-5-24-11-30(14)2)17-3-4-25-19(29-17)15-6-27-18-7-26-16(10-32(15)18)20(21,22)23/h3-7,10-13,28H,8-9H2,1-2H3/t12-,13-/m1/s1
• InChIKey: BBRVUGCVGKWFLU-CHWSQXEVSA-N
• XLogP: 2.48
• TPSA: 89.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.44
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3R,5R)-3-methyl-5-(3-methylimidazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine?

The IUPAC name of 3-[4-[(3R,5R)-3-methyl-5-(3-methylimidazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine (CID 153418447) is 3-[4-[(3R,5R)-3-methyl-5-(3-methylimidazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine.

What is the SMILES notation for 3-[4-[(3R,5R)-3-methyl-5-(3-methylimidazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine?

The canonical SMILES for 3-[4-[(3R,5R)-3-methyl-5-(3-methylimidazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine is C[C@@H]1CN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C[C@H](c2cncn2C)N1.

What is the InChIKey of 3-[4-[(3R,5R)-3-methyl-5-(3-methylimidazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine?

The InChIKey is BBRVUGCVGKWFLU-CHWSQXEVSA-N. The full InChI is InChI=1S/C20H20F3N9/c1-12-8-31(9-13(28-12)14-5-24-11-30(14)2)17-3-4-25-19(29-17)15-6-27-18-7-26-16(10-32(15)18)20(21,22)23/h3-7,10-13,28H,8-9H2,1-2H3/t12-,13-/m1/s1.

What are the key properties of 3-[4-[(3R,5R)-3-methyl-5-(3-methylimidazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine?

3-[4-[(3R,5R)-3-methyl-5-(3-methylimidazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine has a molecular weight of 443.44 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3R,5R)-3-methyl-5-(3-methylimidazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine is sourced from PubChem (CID 153418447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).