8-(2-methoxypyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one

C27H24F3N7O2 — CID 11977540

About 8-(2-methoxypyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one

8-(2-methoxypyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one (PubChem CID 11977540) has the molecular formula C27H24F3N7O2 and a molecular weight of 535.53 g/mol. Its IUPAC name is 8-(2-methoxypyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one.

Molecular Properties

• Compound Name: 8-(2-methoxypyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one
• PubChem CID: 11977540
• Molecular Formula: C27H24F3N7O2
• Molecular Weight: 535.53 g/mol
• Exact Mass: 535.19
• IUPAC Name: 8-(2-methoxypyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one
• SMILES: COc1ncc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c(=O)n4C)cn1
• InChI: InChI=1S/C27H24F3N7O2/c1-35-23-15-32-21-5-3-16(17-13-33-25(39-2)34-14-17)11-19(21)24(23)37(26(35)38)18-4-6-22(20(12-18)27(28,29)30)36-9-7-31-8-10-36/h3-6,11-15,31H,7-10H2,1-2H3
• InChIKey: VNHUAQJNZQYZMR-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 90.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.53
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(2-methoxypyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one?

The IUPAC name of 8-(2-methoxypyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one (CID 11977540) is 8-(2-methoxypyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one.

What is the SMILES notation for 8-(2-methoxypyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one?

The canonical SMILES for 8-(2-methoxypyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one is COc1ncc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c(=O)n4C)cn1.

What is the InChIKey of 8-(2-methoxypyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one?

The InChIKey is VNHUAQJNZQYZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N7O2/c1-35-23-15-32-21-5-3-16(17-13-33-25(39-2)34-14-17)11-19(21)24(23)37(26(35)38)18-4-6-22(20(12-18)27(28,29)30)36-9-7-31-8-10-36/h3-6,11-15,31H,7-10H2,1-2H3.

What are the key properties of 8-(2-methoxypyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one?

8-(2-methoxypyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one has a molecular weight of 535.53 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2-methoxypyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 11977540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).