1-[3-[5-amino-3-[5-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one

C26H22F3N7O2 — CID 134264501

About 1-[3-[5-amino-3-[5-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one

1-[3-[5-amino-3-[5-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one (PubChem CID 134264501) has the molecular formula C26H22F3N7O2 and a molecular weight of 521.50 g/mol. Its IUPAC name is 1-[3-[5-amino-3-[5-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one.

Molecular Properties

• Compound Name: 1-[3-[5-amino-3-[5-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one
• PubChem CID: 134264501
• Molecular Formula: C26H22F3N7O2
• Molecular Weight: 521.50 g/mol
• Exact Mass: 521.18
• IUPAC Name: 1-[3-[5-amino-3-[5-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one
• SMILES: CC#CC(=O)N1CCCC(c2nc(-c3ccc(Oc4cc(C(F)(F)F)ccn4)cn3)n3c(N)nccc23)C1
• InChI: InChI=1S/C26H22F3N7O2/c1-2-4-22(37)35-12-3-5-16(15-35)23-20-9-11-32-25(30)36(20)24(34-23)19-7-6-18(14-33-19)38-21-13-17(8-10-31-21)26(27,28)29/h6-11,13-14,16H,3,5,12,15H2,1H3,(H2,30,32)
• InChIKey: ATLCLZJGNOQAGQ-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 111.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.50
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-amino-3-[5-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one?

The IUPAC name of 1-[3-[5-amino-3-[5-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one (CID 134264501) is 1-[3-[5-amino-3-[5-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one.

What is the SMILES notation for 1-[3-[5-amino-3-[5-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one?

The canonical SMILES for 1-[3-[5-amino-3-[5-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCCC(c2nc(-c3ccc(Oc4cc(C(F)(F)F)ccn4)cn3)n3c(N)nccc23)C1.

What is the InChIKey of 1-[3-[5-amino-3-[5-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one?

The InChIKey is ATLCLZJGNOQAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N7O2/c1-2-4-22(37)35-12-3-5-16(15-35)23-20-9-11-32-25(30)36(20)24(34-23)19-7-6-18(14-33-19)38-21-13-17(8-10-31-21)26(27,28)29/h6-11,13-14,16H,3,5,12,15H2,1H3,(H2,30,32).

What are the key properties of 1-[3-[5-amino-3-[5-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one?

1-[3-[5-amino-3-[5-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one has a molecular weight of 521.50 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-amino-3-[5-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 134264501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).