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

C33H34F3N9O3 — CID 86345532

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

4-[5-(6-piperazin-1-yl-3-pyridinyl)-2-(3-quinolin-2-ylazetidin-1-yl)imidazo[1,2-a]pyrazin-8-yl]morpholine;2,2,2-trifluoroacetic acid (PubChem CID 86345532) has the molecular formula C33H34F3N9O3 and a molecular weight of 661.69 g/mol. Its IUPAC name is 4-[5-(6-piperazin-1-yl-3-pyridinyl)-2-(3-quinolin-2-ylazetidin-1-yl)imidazo[1,2-a]pyrazin-8-yl]morpholine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[5-(6-piperazin-1-yl-3-pyridinyl)-2-(3-quinolin-2-ylazetidin-1-yl)imidazo[1,2-a]pyrazin-8-yl]morpholine;2,2,2-trifluoroacetic acid
• PubChem CID: 86345532
• Molecular Formula: C33H34F3N9O3
• Molecular Weight: 661.69 g/mol
• Exact Mass: 661.27
• IUPAC Name: 4-[5-(6-piperazin-1-yl-3-pyridinyl)-2-(3-quinolin-2-ylazetidin-1-yl)imidazo[1,2-a]pyrazin-8-yl]morpholine;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.c1ccc2nc(C3CN(c4cn5c(-c6ccc(N7CCNCC7)nc6)cnc(N6CCOCC6)c5n4)C3)ccc2c1
• InChI: InChI=1S/C31H33N9O.C2HF3O2/c1-2-4-25-22(3-1)5-7-26(35-25)24-19-39(20-24)29-21-40-27(18-34-30(31(40)36-29)38-13-15-41-16-14-38)23-6-8-28(33-17-23)37-11-9-32-10-12-37;3-2(4,5)1(6)7/h1-8,17-18,21,24,32H,9-16,19-20H2;(H,6,7)
• InChIKey: MDIVAGXPPHUOTH-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 124.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.69
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 4-[5-(6-piperazin-1-yl-3-pyridinyl)-2-(3-quinolin-2-ylazetidin-1-yl)imidazo[1,2-a]pyrazin-8-yl]morpholine;2,2,2-trifluoroacetic acid (CID 86345532) is 4-[5-(6-piperazin-1-yl-3-pyridinyl)-2-(3-quinolin-2-ylazetidin-1-yl)imidazo[1,2-a]pyrazin-8-yl]morpholine;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 4-[5-(6-piperazin-1-yl-3-pyridinyl)-2-(3-quinolin-2-ylazetidin-1-yl)imidazo[1,2-a]pyrazin-8-yl]morpholine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc2nc(C3CN(c4cn5c(-c6ccc(N7CCNCC7)nc6)cnc(N6CCOCC6)c5n4)C3)ccc2c1.

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

The InChIKey is MDIVAGXPPHUOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N9O.C2HF3O2/c1-2-4-25-22(3-1)5-7-26(35-25)24-19-39(20-24)29-21-40-27(18-34-30(31(40)36-29)38-13-15-41-16-14-38)23-6-8-28(33-17-23)37-11-9-32-10-12-37;3-2(4,5)1(6)7/h1-8,17-18,21,24,32H,9-16,19-20H2;(H,6,7).

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

4-[5-(6-piperazin-1-yl-3-pyridinyl)-2-(3-quinolin-2-ylazetidin-1-yl)imidazo[1,2-a]pyrazin-8-yl]morpholine;2,2,2-trifluoroacetic acid has a molecular weight of 661.69 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 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-(3-quinolin-2-ylazetidin-1-yl)imidazo[1,2-a]pyrazin-8-yl]morpholine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86345532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).