4-[5-(6-piperazin-1-yl-3-pyridinyl)-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-8-yl]piperazin-2-one;2,2,2-trifluoroacetic acid

C31H30F3N9O4 — CID 86345851

About 4-[5-(6-piperazin-1-yl-3-pyridinyl)-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-8-yl]piperazin-2-one;2,2,2-trifluoroacetic acid

4-[5-(6-piperazin-1-yl-3-pyridinyl)-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-8-yl]piperazin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 86345851) has the molecular formula C31H30F3N9O4 and a molecular weight of 649.63 g/mol. Its IUPAC name is 4-[5-(6-piperazin-1-yl-3-pyridinyl)-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-8-yl]piperazin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[5-(6-piperazin-1-yl-3-pyridinyl)-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-8-yl]piperazin-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 86345851
• Molecular Formula: C31H30F3N9O4
• Molecular Weight: 649.63 g/mol
• Exact Mass: 649.24
• IUPAC Name: 4-[5-(6-piperazin-1-yl-3-pyridinyl)-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-8-yl]piperazin-2-one;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C1CN(c2ncc(-c3ccc(N4CCNCC4)nc3)n3cc(COc4ccc5ccccc5n4)nc23)CCN1
• InChI: InChI=1S/C29H29N9O2.C2HF3O2/c39-26-18-37(14-11-31-26)28-29-34-22(19-40-27-8-6-20-3-1-2-4-23(20)35-27)17-38(29)24(16-33-28)21-5-7-25(32-15-21)36-12-9-30-10-13-36;3-2(4,5)1(6)7/h1-8,15-17,30H,9-14,18-19H2,(H,31,39);(H,6,7)
• InChIKey: BTNGSZIKENHNLO-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 150.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.63
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[5-(6-piperazin-1-yl-3-pyridinyl)-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-8-yl]piperazin-2-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[5-(6-piperazin-1-yl-3-pyridinyl)-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-8-yl]piperazin-2-one;2,2,2-trifluoroacetic acid (CID 86345851) is 4-[5-(6-piperazin-1-yl-3-pyridinyl)-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-8-yl]piperazin-2-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[5-(6-piperazin-1-yl-3-pyridinyl)-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-8-yl]piperazin-2-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[5-(6-piperazin-1-yl-3-pyridinyl)-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-8-yl]piperazin-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CN(c2ncc(-c3ccc(N4CCNCC4)nc3)n3cc(COc4ccc5ccccc5n4)nc23)CCN1.

What is the InChIKey of 4-[5-(6-piperazin-1-yl-3-pyridinyl)-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-8-yl]piperazin-2-one;2,2,2-trifluoroacetic acid?

The InChIKey is BTNGSZIKENHNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N9O2.C2HF3O2/c39-26-18-37(14-11-31-26)28-29-34-22(19-40-27-8-6-20-3-1-2-4-23(20)35-27)17-38(29)24(16-33-28)21-5-7-25(32-15-21)36-12-9-30-10-13-36;3-2(4,5)1(6)7/h1-8,15-17,30H,9-14,18-19H2,(H,31,39);(H,6,7).

What are the key properties of 4-[5-(6-piperazin-1-yl-3-pyridinyl)-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-8-yl]piperazin-2-one;2,2,2-trifluoroacetic acid?

4-[5-(6-piperazin-1-yl-3-pyridinyl)-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-8-yl]piperazin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 649.63 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(6-piperazin-1-yl-3-pyridinyl)-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-8-yl]piperazin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86345851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).